RMG Output

Species (385)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(21) Ar(21) [Ar] 39.35
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(22) He(22) [He] 4.00
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(24) H2O2(24) OO 34.01
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.34 35.58 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 C(T)(26) C(T)(26) [C] 12.01
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.31 43.64 6.95 6.99 7.56 8.08
Thermo library: DFT_QCI_thermo
 CH(27) CH(27) [CH] 13.02
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.88 58.85 11.81 13.91 16.59 17.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCCO(31) HCCO(31) [CH]=C=O 41.03
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.60 51.43 10.20 10.92 12.27 13.17
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H(32) C2H(32) [C]#C 25.03
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.53 47.81 10.21 12.65 16.02 17.75
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H2(33) C2H2(33) C#C 26.04
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.44 53.15 10.50 12.32 15.44 17.16
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2CC(34) H2CC(34) [C]=C 26.04
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.23 57.40 10.90 14.31 21.11 24.82
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3OH(36) CH3OH(36) CO 32.04
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
 CH2CO(38) CH2CO(38) C=C=O 42.04
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.03 55.86 10.48 13.78 19.03 21.78
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H3(39) C2H3(39) [CH]=C 27.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.27 63.74 12.05 16.03 22.78 26.14
Thermo library: DFT_QCI_thermo
 CH3CO(44) CH3CO(44) C[C]=O 43.04
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.43 61.85 12.74 17.42 24.06 27.36
Thermo library: DFT_QCI_thermo
 CH2CHO(45) CH2CHO(45) [CH2]C=O 43.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 CH3CHO(46) CH3CHO(46) CC=O 44.05
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.08 4.55 6.41 7.19 7.51 7.64
Gas phase thermo from Thermo library: primaryThermoLibrary +
radical(Oa_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 OX(48) OX(48) [O][Pt] 16.00
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.67 16.22 12.11 16.25 22.60 25.44
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 CH3OX(49) CH3OX(49) CO[Pt] 31.03
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.85 19.55 13.70 20.31 30.05 34.84
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 C2H5X(50) C2H5X(50) CC[Pt] 29.06
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.38 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 C2H4X(51) C2H4X(51) CC=[Pt] 28.05
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.80 16.44 12.04 16.65 22.58 25.37
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 CH3OX(54) CH3OX(54) OC[Pt] 31.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.21 16.80 9.55 11.98 15.04 16.16
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 CHOX(57) CHOX(57) O=C[Pt] 29.02
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.31 27.22 13.51 18.62 26.30 29.95
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*RO)
Binding energy corrected by LSR.
 C2H3OX(58) C2H3OX(58) CC(=O)[Pt] 43.04
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.16 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C#*OR) Binding
energy corrected by LSR.
 C2H3OX(59) C2H3OX(59) COC#[Pt] 43.04
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.45 59.54 11.03 15.10 21.06 23.29
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2O2(63) CH2O2(63) O=CO 46.03
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.70 25.29 16.98 23.29 30.40 33.75
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C=*ROR) Binding energy corrected by LSR.
 C2H4OX(65) C2H4OX(65) CC(O)=[Pt] 44.05
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.98 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 CH2O2X(66) CH2O2X(66) OC(O)=[Pt] 46.03
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.02 25.06 10.85 14.96 20.00 21.62
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OJC=O).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(O-*R)
Binding energy corrected by LSR.
 CHO2X(67) CHO2X(67) O=CO[Pt] 45.02
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.97 33.87 14.73 21.17 32.33 36.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(O-*R) Binding
energy corrected by LSR.
 SX(68) SX(68) CC(=O)O[Pt] 59.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.82 36.99 15.49 22.34 31.55 35.30
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOCH3).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 SX(69) SX(69) COC(=O)[Pt] 59.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.63 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(O-*R) Binding
energy corrected by LSR.
 CHO3X(70) CHO3X(70) O=C(O)O[Pt] 61.02
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.16 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 CHO3X(71) CHO3X(71) O=C([Pt])OO 61.02
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.60 69.00 15.39 21.88 33.00 37.28
Thermo library: DFT_QCI_thermo
 C2H4O2(72) C2H4O2(72) COC=O 60.05
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 C2H4O2(73) C2H4O2(73) CC(=O)O 60.05
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(74) HOCO(74) O=[C]O 45.02
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(75) CHO2(75) [O]C=O 45.02
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.94 75.18 15.89 21.64 24.96 26.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ) + radical((O)CJOC)
 CO4(76) CO4(76) [O]OO[C]=O 76.01
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.98 72.58 15.55 20.95 24.48 25.78
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(C(=O)OOJ)
 CO4(77) CO4(77) [O]OC([O])=O 76.01
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(78) C2O4(78) [O]C(=O)C([O])=O 88.02
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(79) C2O4(79) [O]C(=O)O[C]=O 88.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(80) C2O4(80) O=[C]OO[C]=O 88.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.33 26.59 17.16 23.95 33.69 38.63
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCsJOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R2OR) Binding energy corrected by LSR.
 C2H5OX(81) C2H5OX(81) CC(O)[Pt] 45.06
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.26 34.21 16.09 20.00 26.26 28.76
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 CH3O2X(82) CH3O2X(82) OC(O)[Pt] 47.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.33 21.43 8.22 8.91 9.75 10.32
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 OH(D)X(83) OH(D)X(83) [OH].[Pt] 17.01
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.94 66.22 17.81 20.52 22.07 23.43
Thermo library: DFT_QCI_thermo + radical((O)CJOC)
 CHO3(85) CHO3(85) O=[C]OO 61.02
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.17 65.38 13.34 17.55 21.95 23.43
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ)
 CHO3(86) CHO3(86) [O]C(=O)O 61.02
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.19 13.57 7.96 10.16 13.36 14.81
Gas phase thermo from Thermo library: primaryThermoLibrary +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CH2X(87) CH2X(87) [CH2][Pt] 14.03
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.62 23.95 10.57 12.81 16.49 18.81
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CH3X(88) CH3X(88) [CH3].[Pt] 15.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(90) CH3OCO(90) CO[C]=O 59.04
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.88 67.74 14.61 20.26 28.24 31.92
Thermo library: DFT_QCI_thermo
 C2H3O2(91) C2H3O2(91) CC([O])=O 59.04
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.99 18.82 7.04 7.72 10.13 11.32
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(HOOJ) +
radical(HOOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 O2X(94) O2X(94) [O]O[Pt] 32.00
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.99 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CH2O2X(95) CH2O2X(95) [O]OC[Pt] 46.03
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.43 26.85 15.54 18.76 24.18 27.69
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(O-*OR)
Binding energy corrected by LSR.
 CH3O2X(96) CH3O2X(96) COO[Pt] 47.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.93 57.57 14.29 18.28 25.00 28.31
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt((CR4)*) Binding
energy corrected by LSR.
 CH3OOX(97) CH3OOX(97) CO[O].[Pt] 47.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3OOH(98) CH3OOH(98) COO 48.04
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.84 83.59 17.87 24.56 32.19 36.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ)
 CH3O4(99) CH3O4(99) COOO[O] 79.03
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.88 77.55 19.75 26.03 34.02 37.23
Thermo library: DFT_QCI_thermo
 S(100) S(100) [O]OCC=O 75.04
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.36 74.47 20.34 28.60 37.94 41.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(101) S(101) COO[C]=O 75.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.78 81.44 22.59 32.26 40.88 44.47
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(ROOJ)
 S(102) S(102) [O]OCOC=O 91.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.88 84.48 22.86 30.26 39.86 43.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(ROOJ)
 S(103) S(103) [O]OCC(=O)O 91.04
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.51 83.87 22.70 32.69 42.58 46.27
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(104) S(104) COOO[C]=O 91.04
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.56 81.27 22.37 31.99 42.12 45.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
 S(105) S(105) COOC([O])=O 91.04
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.10 73.97 17.53 24.00 32.50 36.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH)
 COOO(106) COOO(106) COOO 64.04
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(107) S(107) COOC 62.07
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.61 92.28 24.68 35.59 49.85 56.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH)
 S(108) S(108) COOOOC 94.07
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.60 6.62 9.60 13.97 18.75 20.86
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 C2H2X(109) C2H2X(109) C=C=[Pt] 26.04
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.52 21.96 17.86 26.14 37.96 44.07
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C=*RCR3) Binding energy corrected by LSR.
 C3H6X(110) C3H6X(110) CC(C)=[Pt] 42.08
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.70 67.06 13.45 15.84 18.24 19.05
Thermo library: primaryThermoLibrary
 CO3t2(112) CO3t2(112) [O]O[C]=O 60.01
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.50 64.53 12.43 15.20 18.09 19.01
Thermo library: primaryThermoLibrary
 CO3t1(113) CO3t1(113) [O]C([O])=O 60.01
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.99 74.19 15.50 20.47 27.54 31.41
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ)
 CH3O3(114) CH3O3(114) COO[O] 63.03
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.79 32.77 10.22 12.54 17.02 18.85
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 CH2OX(115) CH2OX(115) C=O.[Pt] 30.03
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.39 73.42 15.33 19.69 24.88 27.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ) + radical(CsJOO)
 CH2O3(116) CH2O3(116) [CH2]OO[O] 62.02
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.90 73.18 15.07 17.79 24.99 27.53
Thermo library: DFT_QCI_thermo + radical(OCOJ) + radical(ROOJ)
 CH2O3(117) CH2O3(117) [O]CO[O] 62.02
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.83 27.07 15.84 21.84 33.55 39.04
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(O-*CR3) Binding
energy corrected by LSR.
 SX(118) SX(118) CCO[Pt] 45.06
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.22 25.72 16.44 23.36 33.77 38.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R2OR) Binding energy corrected by LSR.
 SX(119) SX(119) COC[Pt] 45.06
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.89 31.01 14.79 19.47 27.22 29.59
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(O-*R)
Binding energy corrected by LSR.
 SX(120) SX(120) OCO[Pt] 47.03
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.11 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 SX(121) SX(121) OOC[Pt] 47.03
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 S(122) S(122) [O]CC([O])=O 74.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 S(123) S(123) [CH2]OC([O])=O 74.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 S(124) S(124) [O]CO[C]=O 74.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 S(125) S(125) [CH2]OO[C]=O 74.04
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 CH3O2(126) CH3O2(126) [O]CO 47.03
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.77 67.32 15.48 20.98 30.46 35.01
Thermo library: DFT_QCI_thermo
 C2H5O(127) C2H5O(127) [CH2]OC 45.06
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 66.84 15.77 21.60 31.21 35.96
Thermo library: DFT_QCI_thermo
 C2H5O(128) C2H5O(128) CC[O] 45.06
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.94 82.11 22.16 30.72 42.61 47.47
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CsJOO)
 S(129) S(129) [CH2]OOOC 77.06
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.25 81.27 22.64 30.51 41.38 46.38
Thermo library: DFT_QCI_thermo
 S(130) S(130) COOC[O] 77.06
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(131) CH2O2(131) [O]C[O] 46.03
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(132) S(132) [O]CC[O] 60.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 S(133) S(133) [CH2]OC[O] 60.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(134) S(134) [CH2]OO[CH2] 60.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(135) S(135) C1COO1 60.05
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(136) S(136) C1OCO1 60.05
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 63.43 13.17 15.55 18.11 19.24
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CH2_triplet)
 CH2O2(137) CH2O2(137) [CH]OO 46.03
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.34 58.81 10.12 12.41 15.05 16.83
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) + radical(CsJOH)
 CH2O(138) CH2O(138) [CH2][O] 30.03
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.88 24.92 11.25 14.59 17.71 19.72
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) +
radical(CsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 CH2OX(139) CH2OX(139) [CH2]O[Pt] 30.03
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.75 28.60 12.47 15.56 19.92 22.84
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(140) SX(140) [CH2]OO[Pt] 46.03
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.32 30.70 12.78 16.89 21.22 23.00
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(141) SX(141) OO[CH][Pt] 46.03
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.59 39.74 14.10 18.39 24.04 27.02
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt((OR2)*) Binding energy corrected by LSR.
 SX(142) SX(142) [CH2]OO.[Pt] 47.03
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.44 77.24 22.82 30.64 36.07 38.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ)
 CH3O4(143) CH3O4(143) [O]OCOO 79.03
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.26 74.68 19.49 28.58 38.51 41.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC)
 S(144) S(144) [CH2]OOC=O 75.04
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.75 79.32 22.26 28.48 34.77 37.38
Thermo library: DFT_QCI_thermo
 S(145) S(145) O=[C]COO 75.04
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.75 80.19 25.17 34.99 42.61 45.49
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(146) S(146) O=[C]OCOO 91.04
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.22 83.79 22.97 30.40 41.43 45.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(147) S(147) [O]C(=O)COO 91.04
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(148) CH4O3(148) OCOO 64.04
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.53 75.15 19.95 27.68 39.22 44.75
Thermo library: DFT_QCI_thermo
 S(149) S(149) CCOO 62.07
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.89 85.93 29.63 41.68 53.71 58.40
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 S(150) S(150) COOCOO 94.07
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.54 72.64 19.05 23.78 29.15 31.88
Thermo library: DFT_QCI_thermo
 CH3O3(151) CH3O3(151) [O]COO 63.03
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.76 79.66 25.07 35.02 43.43 47.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CsJOCH3)
 S(152) S(152) [CH2]OCOO 77.06
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.83 85.23 23.57 30.30 41.96 46.91
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ)
 S(153) S(153) [O]CCOO 77.06
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.80 89.36 30.07 39.55 52.17 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH)
 S(154) S(154) OOCCOO 94.07
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.32 32.15 9.62 11.35 13.75 14.89
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 HO2X(155) HO2X(155) [O]O.[Pt] 33.01
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.20 74.68 13.08 17.04 19.54 21.72
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsOs) +
group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ)
 HO4(156) HO4(156) [O]OOO 65.01
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.03 72.53 17.61 24.79 29.45 30.91
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(C(=O)OOJ)
 CHO4(158) CHO4(158) [O]OC(=O)O 77.02
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.16 74.96 17.91 25.17 29.91 31.62
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical((O)CJOC)
 CHO4(159) CHO4(159) O=[C]OOO 77.02
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.21 72.36 17.58 24.48 29.44 30.85
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(OC=OOJ)
 CHO4(160) CHO4(160) [O]C(=O)OO 77.02
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.75 63.68 12.74 16.49 19.82 21.83
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH)
 OOO(161) OOO(161) OOO 50.01
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.25 83.37 19.89 28.09 37.14 41.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH)
 COOOO(162) COOOO(162) COOOO 80.04
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.35 65.28 10.72 12.96 14.88 16.76
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsH) +
group(O2s-OsH) + radical(ROOJ)
 HO3(163) HO3(163) [O]OO 49.01
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.48 72.46 17.65 22.56 28.75 31.50
Thermo library: DFT_QCI_thermo
 CH3O3(164) CH3O3(164) [O]OCO 63.03
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.29 73.20 17.35 23.22 29.84 32.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cs-OsHHH) + radical(CsJOO)
 CH3O3(165) CH3O3(165) [CH2]OOO 63.03
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.53 75.64 24.84 34.17 41.03 43.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH)
 OOCOO(166) OOCOO(166) OOCOO 80.04
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 74.46 15.10 20.57 24.48 26.80
Thermo group additivity estimation: group(O2s-OsOs) + group(O2s-OsOs) +
group(O2s-OsH) + group(O2s-OsH)
 OOOO(167) OOOO(167) OOOO 66.01
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.54 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(S)(168) O2(S)(168) O=O 32.00
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.12 31.39 11.85 15.13 17.54 19.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsOs) +
group(O2s-OsH) + group(O2s-OsH) + radical(ROOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 HO3X(169) HO3X(169) OOO[Pt] 49.01
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.13 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 SX(170) SX(170) OOC=[Pt] 46.03
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.07 39.35 14.88 17.92 22.60 24.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(O2s-OsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C#*R) Binding energy corrected by LSR.
 CHO3X(171) CHO3X(171) OOOC#[Pt] 61.02
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.75 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C=*R2)
Binding energy corrected by LSR.
 SX(172) SX(172) OOC(O)=[Pt] 62.02
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.67 38.47 18.71 26.65 32.10 33.74
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 CHO4X(173) CHO4X(173) O=C(OO)O[Pt] 77.02
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.38 42.23 17.52 26.52 33.02 35.39
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CHO4X(174) CHO4X(174) O=C([Pt])OOO 77.02
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.03 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C-*R3) Binding
energy corrected by LSR.
 SX(175) SX(175) OOC(O)[Pt] 63.03
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.97 30.72 18.57 26.87 35.21 38.90
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C=*R2)
Binding energy corrected by LSR.
 SX(176) SX(176) CC(=[Pt])OO 60.05
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.66 39.07 18.05 23.65 32.53 35.55
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(O-*R) Binding
energy corrected by LSR.
 SX(177) SX(177) OOCO[Pt] 63.03
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.93 40.47 16.96 24.57 32.95 36.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(CsJOO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C-*R3) Binding
energy corrected by LSR.
 SX(178) SX(178) OOOC[Pt] 63.03
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.12 26.08 9.72 13.77 18.16 20.59
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) +
radical(CsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CH2OX(179) CH2OX(179) [O]C[Pt] 30.03
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.33 31.94 11.16 15.17 21.46 24.51
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CH3OX(180) CH3OX(180) C[O].[Pt] 31.03
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.26 70.09 15.73 21.72 29.31 32.63
Thermo library: DFT_QCI_thermo
 S(181) S(181) [O]CC=O 59.04
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.55 74.99 17.37 25.36 35.86 39.33
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ)
 S(182) S(182) [O]COC=O 75.04
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.68 78.47 18.84 25.15 34.22 38.03
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(183) S(183) [O]CC(=O)O 75.04
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.36 74.55 17.52 24.13 33.67 37.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
 S(184) S(184) COC([O])=O 75.04
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(185) DME(185) COC 46.07
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.46 81.50 22.34 31.50 45.28 51.09
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH)
 COOOC(186) COOOC(186) COOOC 78.07
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.09 71.41 19.13 25.99 36.28 41.16
Thermo library: DFT_QCI_thermo + radical(CsJOOC)
 S(187) S(187) [CH2]OOC 61.06
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 S(188) S(188) COC[O] 61.06
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.65 78.07 25.22 35.84 46.60 51.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COCOO(189) COCOO(189) COCOO 78.07
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.87 27.23 19.30 29.22 35.70 39.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C=*R2)
Binding energy corrected by LSR.
 SX(190) SX(190) COC(O)=[Pt] 60.05
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.81 39.14 15.35 22.79 32.59 36.59
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJCO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C-*R3) Binding
energy corrected by LSR.
 SX(191) SX(191) O=C(O)C[Pt] 59.04
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.83 27.72 13.60 21.04 29.28 32.65
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C=*R2)
Binding energy corrected by LSR.
 SX(192) SX(192) O=C(O)C=[Pt] 58.04
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.76 28.26 15.67 20.98 24.52 25.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C#*R) Binding energy corrected by LSR.
 SX(193) SX(193) O=C(O)C#[Pt] 57.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(194) CH2O3(194) O=C(O)O 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.23 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*RO)
Binding energy corrected by LSR.
 SX(195) SX(195) O=C(O)C(=O)[Pt] 73.03
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.52 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C#*OR) Binding energy corrected by LSR.
 SX(196) SX(196) O=C(O)OC#[Pt] 73.03
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.31 37.14 24.48 31.38 35.05 36.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt(C=*ROR) Binding energy corrected by LSR.
 SX(197) SX(197) O=C(O)C(O)=[Pt] 74.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.72 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(198) SX(198) O=C(O)C(=O)O[Pt] 89.03
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.54 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(199) SX(199) O=C(O)OC(=O)[Pt] 89.03
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.83 36.79 20.97 28.75 38.76 42.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R2OR) Binding energy corrected by LSR.
 SX(200) SX(200) O=C(O)C(O)[Pt] 75.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.20 34.11 22.20 30.48 42.23 46.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*RCR3) Binding energy corrected by LSR.
 SX(201) SX(201) CC(=[Pt])C(=O)O 72.06
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.84 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*CR3) Binding energy corrected by LSR.
 SX(202) SX(202) O=C(O)CO[Pt] 75.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.02 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R2OR) Binding energy corrected by LSR.
 SX(203) SX(203) O=C(O)OC[Pt] 75.04
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.26 72.31 19.63 28.32 34.40 35.99
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs)
 CH2O4(204) CH2O4(204) O=C(O)OO 78.02
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.90 35.57 21.29 31.63 34.79 36.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 SX(205) SX(205) OOOC(O)=[Pt] 78.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(206) S(206) O=C(O)C(=O)O 90.03
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.22 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 SX(207) SX(207) O=C(O)OC(O)=[Pt] 90.03
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.83 58.32 10.19 12.15 14.94 16.48
Thermo library: DFT_QCI_thermo
 CH2O(208) CH2O(208) [CH]O 30.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.11 24.84 10.09 13.68 18.29 20.18
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OsCsJ2H_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CH2OX(209) CH2OX(209) O[CH][Pt] 30.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.63 35.65 12.71 16.23 21.12 23.55
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CH3OX(210) CH3OX(210) [CH2]O.[Pt] 31.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 S(211) S(211) [CH2]OC=O 59.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.14 69.86 16.77 23.56 30.21 32.60
Thermo library: DFT_QCI_thermo + radical(CsCJ=O)
 S(212) S(212) O=[C]CO 59.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.53 73.77 20.62 29.20 35.65 38.86
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC)
 S(213) S(213) O=[C]OCO 75.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.01 77.37 18.37 24.61 34.57 38.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(214) S(214) [O]C(=O)CO 75.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(215) CH4O2(215) OCO 48.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 C2H6O(216) C2H6O(216) CCO 46.07
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(217) COOCO(217) COOCO 78.07
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.70 74.40 22.72 28.49 36.01 40.09
Thermo library: DFT_QCI_thermo
 S(218) S(218) [CH2]OCO 61.06
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.26 71.45 21.05 29.00 36.70 41.29
Thermo library: DFT_QCI_thermo
 S(219) S(219) [O]CCO 61.06
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.58 84.32 25.53 33.74 45.24 50.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH)
 OCCOO(220) OCCOO(220) OCCOO 78.07
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(221) COCO(221) COCO 62.07
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(222) OCCO(222) OCCO 62.07
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.97 31.21 23.47 33.35 37.08 37.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 SX(223) SX(223) OOC(=[Pt])OO 78.02
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.41 39.83 23.55 32.88 40.95 42.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C=*R2) Binding energy corrected by LSR.
 SX(224) SX(224) O=C(O)C(=[Pt])OO 90.03
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.13 55.40 7.65 6.91 7.50 7.62
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CdCdJ2_triplet)
 CO(225) CO(225) [C]=O 28.01
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.90 22.67 7.26 8.27 10.65 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 COX(226) COX(226) O=[C][Pt] 28.01
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.49 29.68 9.51 11.16 13.81 15.09
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 HCOX(227) HCOX(227) [CH]=O.[Pt] 29.02
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.15 34.71 15.47 20.58 29.64 33.90
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(228) SX(228) C[CH]O[Pt] 44.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.09 32.96 15.08 21.24 29.87 33.64
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 SX(229) SX(229) CO[CH][Pt] 44.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.39 34.62 14.92 16.17 22.74 24.31
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(230) SX(230) O[CH]O[Pt] 46.03
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 67.19 13.83 17.08 21.58 23.43
Thermo library: DFT_QCI_thermo
 OCHCO(231) OCHCO(231) O=[C]C=O 57.03
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.20 77.58 17.16 21.03 25.51 27.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
 C2HO3(232) C2HO3(232) O=[C]OC=O 73.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.92 75.39 17.33 21.57 26.81 28.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C2HO3(233) C2HO3(233) [O]C(=O)C=O 73.03
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(234) S(234) COOC=O 76.05
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.93 78.67 21.69 29.08 38.83 42.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH)
 S(235) S(235) O=CCOO 76.05
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(236) CH2O3(236) O=COO 62.02
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.16 42.68 18.36 20.23 28.21 30.22
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(237) SX(237) OO[CH]O[Pt] 62.02
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.91 41.69 16.88 23.23 28.85 30.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 SX(238) SX(238) OOO[CH][Pt] 62.02
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.00 37.41 22.92 31.02 35.02 37.27
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(239) SX(239) O=C(O)[CH]O[Pt] 74.04
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.41 42.22 18.92 27.20 34.93 36.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(240) SX(240) O=C(O)O[CH][Pt] 74.04
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.74 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 S(241) S(241) O=CCO 60.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(242) S(242) O=CC=O 58.04
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.62 62.79 12.58 19.20 24.30 26.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsOsHH) + ring(Cyclobutane) + radical(OCJO)
 CHO3(243) CHO3(243) [CH]1OOO1 61.02
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.80 67.54 10.94 13.76 21.00 24.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + ring(dioxirane) + radical(OCOJ)
 CHO3(244) CHO3(244) [O]C1OO1 61.02
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.94 33.71 15.41 18.27 20.27 22.10
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C(=O)OOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CO3X(245) CO3X(245) [O]OC(=O)[Pt] 60.01
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.82 31.11 19.37 22.40 24.60 26.49
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C(=O)OOJ).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(O-*OR)
Binding energy corrected by LSR.
 CHO3X(246) CHO3X(246) O=COO[Pt] 61.02
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.16 33.05 14.82 20.01 24.39 25.91
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt((CR2NR)*) Binding energy
corrected by LSR.
 CHO3X(247) CHO3X(247) [O]OC=O.[Pt] 61.02
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.29 76.60 17.92 19.14 23.71 25.80
Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(OCJO)
 CH2O3(248) CH2O3(248) [O]O[CH]O 62.02
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.02 90.46 23.31 27.92 31.40 33.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(ROOJ) + radical(OCJO)
 CHO5(249) CHO5(249) [O]O[CH]OO[O] 93.02
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.19 91.25 20.46 22.05 30.38 32.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(ROOJ) + radical(ROOJ)
 CHO5(250) CHO5(250) [O]OC([O])O[O] 93.02
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.34 85.61 17.70 26.52 32.84 35.56
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ)
 CHO5(251) CHO5(251) [O]OOOC=O 93.02
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.00 51.09 22.16 29.05 39.79 44.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(252) SX(252) CC(O[O])O[Pt] 76.05
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.27 49.17 22.92 30.43 40.36 45.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(253) SX(253) COC([Pt])O[O] 76.05
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.57 39.29 16.20 19.97 27.64 30.42
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCOJ) +
radical(ROOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(254) SX(254) [O]OCO[Pt] 62.02
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.93 43.87 17.52 20.50 26.82 29.57
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(ROOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(255) SX(255) [O]OC(O)[Pt] 62.02
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.16 52.10 19.07 21.96 31.03 33.58
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(ROOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(256) SX(256) [O]OC(O)O[Pt] 78.02
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.15 48.11 22.56 28.74 34.80 37.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(257) SX(257) [O]OC([Pt])OO 78.02
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.55 76.48 20.17 30.57 38.57 40.50
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
 C2HO4(258) C2HO4(258) O=[C]OOC=O 89.03
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.80 96.36 22.76 27.96 37.04 39.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ) + radical(ROOJ)
 C2HO5(259) C2HO5(259) [O]OC([O])C([O])=O 105.03
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 90.82 25.30 31.64 37.39 39.37
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(ROOJ) + radical(OCJO)
 C2HO5(260) C2HO5(260) [O]O[CH]OC([O])=O 105.03
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.12 95.58 22.80 26.41 36.88 39.07
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(ROOJ) + radical((O)CJOC)
 C2HO5(261) C2HO5(261) [O]OC([O])O[C]=O 105.03
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.66 90.74 28.14 36.05 41.81 43.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(ROOJ) + radical(OCJO) + radical((O)CJOC)
 C2HO5(262) C2HO5(262) [O]O[CH]OO[C]=O 105.03
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.70 85.88 22.54 34.65 43.22 45.46
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cds-OdOsH) + group(Cds-OdOsH)
+ radical((O)CJOC)
 C2HO5(263) C2HO5(263) O=[C]OOOC=O 105.03
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.75 83.29 22.20 33.96 42.76 44.69
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsH) + radical(OC=OOJ)
 C2HO5(264) C2HO5(264) [O]C(=O)OOC=O 105.03
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.07 80.84 22.96 27.38 31.68 33.42
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(OCJO)
 CH2O4(265) CH2O4(265) [O]O[CH]OO 78.02
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.69 85.99 17.94 19.78 28.37 30.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(ROOJ)
 CH2O4(266) CH2O4(266) [O]OC([O])O 78.02
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.29 75.99 17.36 25.97 33.14 35.67
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH)
 CH2O4(267) CH2O4(267) O=COOO 78.02
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.95 81.90 23.33 29.06 37.24 41.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(ROOJ) +
radical(OCJO)
 S(268) S(268) CO[CH]O[O] 76.05
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.47 84.98 21.03 26.85 37.15 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ)
 S(269) S(269) CC([O])O[O] 76.05
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.57 99.15 30.09 39.05 48.93 53.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(ROOJ) + radical(OCJO)
 S(270) S(270) COOO[CH]O[O] 108.05
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.26 101.32 27.26 33.12 47.94 52.00
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(ROOJ)
 S(271) S(271) COOC([O])O[O] 108.05
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.79 94.30 24.51 37.57 50.46 55.28
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(272) S(272) COOOOC=O 108.05
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.19 76.21 15.34 22.44 28.19 30.60
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsH) + group(Cds-OdOsH) + radical(ROOJ)
 CHO4(273) CHO4(273) [O]OOC=O 77.02
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.17 79.69 20.94 23.84 26.74 28.34
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(ROOJ) + radical(OCJO)
 CHO4(274) CHO4(274) [O]O[CH]O[O] 77.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.42 84.81 15.23 15.15 25.27 27.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ) + radical(ROOJ)
 CHO4(275) CHO4(275) [O]OC([O])[O] 77.02
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.74 96.62 23.37 28.03 38.36 42.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(ROOJ)
 S(276) S(276) [O]CC([O])O[O] 91.04
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.70 88.12 25.75 32.92 40.37 43.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(ROOJ) + radical(OCJO)
 S(277) S(277) [O]CO[CH]O[O] 91.04
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.87 95.05 22.71 26.44 37.72 40.86
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(ROOJ) + radical(CsJOCH3)
 S(278) S(278) [CH2]OC([O])O[O] 91.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.95 88.94 27.45 34.09 41.65 44.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ) + radical(OCJO) + radical(CsJOOC)
 S(279) S(279) [CH2]OO[CH]O[O] 91.04
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.23 78.46 22.41 29.19 39.50 43.78
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(12dioxetane) + radical(ROOJ)
 S(280) S(280) [O]OC1COO1 91.04
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.90 77.05 20.64 30.27 40.14 43.41
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
ring(Cyclobutane) + radical(ROOJ)
 S(281) S(281) [O]OC1OCO1 91.04
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.25 84.13 21.98 32.70 43.16 46.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOO)
 S(282) S(282) [CH2]OOOC=O 91.04
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.75 81.72 22.22 33.22 44.34 47.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ)
 S(283) S(283) [O]COOC=O 91.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.63 94.35 33.08 43.18 50.61 53.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(ROOJ) + radical(OCJO)
 S(284) S(284) [O]O[CH]OCOO 108.05
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.23 102.13 29.88 37.23 48.60 52.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(ROOJ)
 S(285) S(285) [O]OC([O])COO 108.05
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.07 87.94 29.47 43.65 54.34 57.60
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(286) S(286) O=COOCOO 108.05
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.92 91.06 23.18 26.68 33.48 35.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(ROOJ) + radical(ROOJ)
 CH2O5(287) CH2O5(287) [O]OC(O)O[O] 94.02
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.92 90.24 25.32 31.47 36.33 38.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO)
 CH2O5(288) CH2O5(288) [O]O[CH]OOO 94.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.91 92.41 22.48 25.59 35.31 37.33
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(ROOJ)
 CH2O5(289) CH2O5(289) [O]OC([O])OO 94.02
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.44 85.39 19.73 30.05 37.79 40.64
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cds-OdOsH)
 CH2O5(290) CH2O5(290) O=COOOO 94.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.37 58.52 23.61 27.76 37.97 40.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + radical(OCOJ) + radical(ROOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt(O-*R) Binding energy corrected by LSR.
 SX(291) SX(291) [O]OC(OO)O[Pt] 94.02
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.30 57.51 25.00 32.70 39.63 42.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsHH) + radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 SX(292) SX(292) [O]OC([Pt])OOO 94.02
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.72 89.75 27.74 34.92 44.30 48.09
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ) + radical(OCJO)
 S(293) S(293) COO[CH]O[O] 92.05
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.02 93.47 22.86 27.26 40.88 45.21
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(ROOJ)
 S(294) S(294) COC([O])O[O] 92.05
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.64 84.90 22.15 33.49 45.81 50.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(295) S(295) COOOC=O 92.05
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.02 62.93 25.84 33.60 42.97 46.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(ROOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt(O-*R) Binding energy corrected
by LSR.
 SX(296) SX(296) [O]OC(O[Pt])C(=O)O 106.03
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.62 58.04 26.98 36.77 45.56 48.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-OsCs) + group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cds-OdOsOs) + radical(ROOJ) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt(C-*R3) Binding energy corrected
by LSR.
 SX(297) SX(297) [O]OC([Pt])OC(=O)O 106.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.41 87.93 28.58 37.30 43.76 46.79
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO)
 S(298) S(298) [O]O[CH]OCO 92.05
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.02 95.71 25.33 31.42 41.66 45.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(ROOJ)
 S(299) S(299) [O]OC([O])CO 92.05
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(300) S(300) O=COOCO 92.05
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.28 85.05 22.71 29.07 36.42 39.24
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(ROOJ) +
radical(OCJO)
 S(301) S(301) [O]O[CH]OC=O 90.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.50 91.24 21.50 26.70 34.25 37.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(ROOJ)
 S(302) S(302) [O]OC([O])C=O 90.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 S(303) S(303) O=COOC=O 90.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.33 112.14 29.67 34.96 44.99 47.91
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + radical(CCOJ) + radical(CCOJ) + radical(ROOJ) +
radical(ROOJ)
 S(304) S(304) [O]OC([O])C([O])O[O] 122.03
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.00 109.74 30.67 34.70 44.76 47.09
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(ROOJ) + radical(ROOJ) +
radical(OCJO)
 S(305) S(305) [O]O[CH]OC([O])O[O] 122.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.74 106.03 35.55 42.35 48.19 49.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(ROOJ) + radical(ROOJ) + radical(OCJO) +
radical(OCJO)
 S(306) S(306) [O]O[CH]OO[CH]O[O] 122.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.82 92.60 28.67 36.13 46.15 49.48
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + ring(12dioxetane) + radical(ROOJ) + radical(ROOJ)
 S(307) S(307) [O]OC1OOC1O[O] 122.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.60 94.54 24.75 32.52 44.28 47.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsOsH) + ring(Cyclobutane) + radical(ROOJ) + radical(ROOJ)
 S(308) S(308) [O]OC1OC(O[O])O1 122.03
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.62 101.17 29.95 40.92 49.68 52.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(ROOJ) + radical(OCJO)
 S(309) S(309) [O]O[CH]OOOC=O 122.03
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.45 103.34 26.47 35.45 48.49 51.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical(ROOJ)
 S(310) S(310) [O]OC([O])OOC=O 122.03
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.98 96.31 24.35 39.53 51.11 54.48
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(O2s-OsOs) + group(Cds-OdOsH) +
group(Cds-OdOsH)
 S(311) S(311) O=COOOOC=O 122.03
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.01 22.67 9.33 10.62 12.98 14.44
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CH2X(312) CH2X(312) [CH2].[Pt] 14.03
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.02 63.08 13.11 18.32 24.98 28.04
Thermo library: DFT_QCI_thermo
 S(313) S(313) O=C1CO1 58.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.03 74.15 17.54 24.67 35.32 40.48
Thermo library: DFT_QCI_thermo
 S(314) S(314) CCO[O] 61.06
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.36 57.94 11.46 17.85 27.15 31.75
Thermo library: DFT_QCI_thermo
 C2H4O(315) C2H4O(315) C1CO1 44.05
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.55 73.92 19.63 25.84 34.90 42.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) +
radical(ROOJ)
 S(316) S(316) [O]OC1CO1 75.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.84 10.98 6.67 8.19 10.24 11.34
Gas phase thermo from Thermo library: primaryThermoLibrary + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 CHX(317) CHX(317) [CH][Pt] 13.02
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.03 24.11 9.58 10.91 12.96 14.30
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CH2X(318) CH2X(318) [CH2].[Pt] 14.03
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.07 43.71 7.06 6.85 7.13 7.58
Thermo library: primaryThermoLibrary + radical(CJ3)
 CH(319) CH(319) [CH] 13.02
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.18 70.35 16.85 21.51 25.58 27.06
Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) + radical((O)CJOCH3)
 S(320) S(320) [CH2]O[C]=O 58.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.17 72.78 13.77 18.10 26.16 29.09
Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CJCO)
 S(321) S(321) [CH2]C([O])=O 58.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.88 67.03 15.43 20.37 27.16 30.64
Thermo library: DFT_QCI_thermo + radical(CsJOCH3) + radical(CsJOCH3)
 C2H4O(322) C2H4O(322) [CH2]O[CH2] 44.05
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.00 69.94 13.86 18.20 26.77 30.95
Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CJCO)
 C2H4O(323) C2H4O(323) [CH2]C[O] 44.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.16 79.03 19.77 26.35 35.69 40.09
Thermo library: DFT_QCI_thermo
 S(324) S(324) [CH2]COO 61.06
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.95 69.42 16.76 21.96 30.34 34.75
Thermo library: DFT_QCI_thermo
 C2H5O(325) C2H5O(325) [CH2]CO 45.06
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.85 83.49 23.19 28.23 34.09 36.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(ROOJ) +
radical(OCJO) + radical(CsJOCH3)
 S(326) S(326) [CH2]O[CH]O[O] 75.04
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.62 89.33 20.79 25.52 33.58 36.87
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(ROOJ) + radical(CJCOOH)
 S(327) S(327) [CH2]C([O])O[O] 75.04
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.64 63.65 11.15 12.01 13.15 14.16
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) + radical(CH2_triplet)
 CHO2(328) CHO2(328) [CH]O[O] 45.02
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.74 52.37 11.35 18.70 21.87 25.71
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsOsHH) + ring(dioxirane)
 C1OO1(329) C1OO1(329) C1OO1 46.03
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.42 30.92 10.75 13.36 16.27 17.93
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 CHO2X(330) CHO2X(330) [O]O[CH][Pt] 45.02
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.68 39.96 12.58 15.38 19.71 22.57
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(R*vdW) Binding energy corrected by LSR.
 SX(331) SX(331) [CH2]O[O].[Pt] 46.03
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.24 82.82 17.70 23.77 29.54 32.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(ROOJ) +
radical(CsJOO)
 CH2O4(332) CH2O4(332) [CH2]OOO[O] 78.02
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.66 76.08 20.94 26.89 31.43 33.44
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + radical(ROOJ) +
radical(ROOJ)
 CH2O4(333) CH2O4(333) [O]OCO[O] 78.02
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.07 80.01 18.82 23.64 30.06 32.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(ROOJ) + radical(CsCJ=O)
 S(334) S(334) [O]OC[C]=O 74.04
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.65 80.41 23.15 31.46 37.65 40.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(ROOJ) +
radical((O)CJOC)
 S(335) S(335) [O]OCO[C]=O 90.03
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.88 83.10 22.53 31.90 39.92 42.64
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOO) +
radical((O)CJOC)
 S(336) S(336) [CH2]OOO[C]=O 90.03
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.13 84.01 20.92 26.83 36.54 40.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)H) +
group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(ROOJ)
 S(337) S(337) [O]OCC([O])=O 90.03
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.32 80.46 22.07 31.17 39.45 41.88
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOOC)
 S(338) S(338) [CH2]OOC([O])=O 90.03
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.79 91.51 24.51 34.81 47.18 52.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(CsJOO)
 S(339) S(339) [CH2]OOOOC 93.06
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.79 86.15 27.61 38.15 48.75 53.33
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ)
 S(340) S(340) COOCO[O] 93.06
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.34 79.88 23.05 31.49 38.48 42.22
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(ROOJ) +
radical(CsJOCH3)
 S(341) S(341) [CH2]OCO[O] 76.05
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.34 79.97 21.98 29.93 39.92 43.84
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CsJOO) +
radical(CsJOO)
 S(342) S(342) [CH2]OOO[CH2] 76.05
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.27 85.45 21.56 26.75 37.04 41.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(ROOJ)
 S(343) S(343) [O]CCO[O] 76.05
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.68 78.88 22.11 30.41 41.14 44.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOOC)
 S(344) S(344) [CH2]OOC[O] 76.05
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.65 85.11 29.34 40.86 51.04 54.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC)
 S(345) S(345) [CH2]OOCOO 93.06
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.46 89.70 29.44 37.11 46.58 51.17
Thermo library: DFT_QCI_thermo
 S(346) S(346) [O]OCCOO 93.06
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.14 82.60 19.72 27.30 34.49 37.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsOs) +
group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsHHH) + radical(CsJOO)
 CH3O4(347) CH3O4(347) [CH2]OOOO 79.03
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.56 78.29 23.20 32.31 41.65 46.56
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(ROOJ)
 S(348) S(348) COCO[O] 77.06
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.43 78.69 24.79 35.07 44.07 48.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CsJOOC)
 S(349) S(349) [CH2]OOCO 77.06
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.48 84.54 23.52 30.15 40.34 45.61
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(ROOJ)
 S(350) S(350) [O]OCCO 77.06
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.47 94.57 31.00 39.76 45.51 48.46
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(ROOJ) + radical(ROOJ) + radical(OCJO)
 S(351) S(351) [O]O[CH]OCO[O] 107.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.96 98.39 29.92 38.25 46.29 49.44
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(ROOJ) + radical(OCJO) + radical(CsJOO)
 S(352) S(352) [CH2]OOO[CH]O[O] 107.04
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.86 102.35 27.86 33.69 43.67 47.54
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(ROOJ) + radical(ROOJ)
 S(353) S(353) [O]OCC([O])O[O] 107.04
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.98 100.51 26.97 32.29 45.29 48.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(ROOJ) + radical(CsJOOC)
 S(354) S(354) [CH2]OOC([O])O[O] 107.04
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.40 93.53 24.34 36.78 47.81 51.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOO)
 S(355) S(355) [CH2]OOOOC=O 107.04
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.98 88.16 27.44 40.12 49.39 52.53
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(ROOJ)
 S(356) S(356) [O]OCOOC=O 107.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.72 79.72 17.66 22.85 30.61 35.02
Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(CJCOOH)
 S(357) S(357) [CH2]CO[O] 60.05
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.19 90.75 24.34 34.03 44.51 48.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsOs) + group(O2s-OsOs) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(CsJOO) + radical(CsJOO)
 S(358) S(358) [CH2]OOOO[CH2] 92.05
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.45 85.33 27.32 37.33 46.08 49.73
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(ROOJ) + radical(CsJOOC)
 S(359) S(359) [CH2]OOCO[O] 92.05
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.40 89.80 26.04 32.41 42.35 47.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(ROOJ) + radical(ROOJ)
 S(360) S(360) [O]OCCO[O] 92.05
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 C2H6X(361) C2H6X(361) CC.[Pt] 30.07
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.04 73.50 18.81 26.00 38.71 44.93
Thermo library: DFT_QCI_thermo
 C3H6O(362) C3H6O(362) CCC=O 58.08
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.98 70.90 17.50 25.44 38.37 44.72
Thermo library: DFT_QCI_thermo
 C3H6O(363) C3H6O(363) CC(C)=O 58.08
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.45 77.80 21.04 30.69 45.76 51.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH)
 S(364) S(364) CCOC=O 74.08
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 77.72 19.75 28.92 44.56 51.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(365) S(365) COC(C)=O 74.08
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.88 78.22 22.07 30.97 45.39 51.78
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(366) S(366) CCC(=O)O 74.08
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.20 66.07 17.75 26.60 41.20 48.82
Thermo library: DFT_QCI_thermo
 C3H8(367) C3H8(367) CCC 44.10
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.83 59.11 11.01 15.04 21.88 25.58
Thermo library: DFT_QCI_thermo
 C2H4(368) C2H4(368) [CH]C 28.05
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.05 57.01 13.23 17.15 23.14 26.52
Thermo library: DFT_QCI_thermo
 C2H4(369) C2H4(369) [CH2][CH2] 28.05
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.62 28.95 10.94 16.29 24.84 31.08
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CCJ) +
radical(CCJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R3) Binding energy corrected by LSR.
 C2H4X(370) C2H4X(370) [CH2]C[Pt] 28.05
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.72 25.68 11.50 17.00 25.62 29.94
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt(C-*R3) Binding energy corrected by LSR.
 C2H4X(371) C2H4X(371) C[CH][Pt] 28.05
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.33 36.66 13.56 19.01 28.04 32.74
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 C2H5X(372) C2H5X(372) [CH2]C.[Pt] 29.06
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.62 75.41 19.29 25.51 35.54 40.57
Thermo library: DFT_QCI_thermo
 C3H5O(373) C3H5O(373) [CH2]CC=O 57.07
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.92 74.68 17.70 24.03 34.88 40.16
Thermo library: DFT_QCI_thermo
 C3H5O(374) C3H5O(374) CC[C]=O 57.07
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.78 80.06 21.23 29.72 42.37 47.40
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO)
 S(375) S(375) [CH2]COC=O 73.07
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.21 80.48 22.16 30.08 41.88 47.16
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJCC=O)
 S(376) S(376) [CH2]CC(=O)O 73.07
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.06 78.35 21.48 29.75 41.13 46.25
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC)
 S(377) S(377) CCO[C]=O 73.07
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.13 77.75 19.98 27.74 41.87 48.14
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ)
 S(378) S(378) CCC([O])=O 73.07
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.45 82.50 25.97 36.66 53.54 60.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH)
 CCOOC(379) CCOOC(379) CCOOC 76.09
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.29 76.06 21.38 29.69 43.03 49.45
Thermo library: DFT_QCI_thermo
 C3H7O(380) C3H7O(380) [CH2]OCC 59.09
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.07 75.66 20.73 29.62 43.38 50.12
Thermo library: DFT_QCI_thermo
 C3H7O(381) C3H7O(381) CCC[O] 59.09
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.31 84.19 25.63 35.99 51.58 58.92
Thermo library: DFT_QCI_thermo
 S(382) S(382) CCCOO 76.09
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 73.52 22.39 31.18 46.12 53.73
Thermo library: DFT_QCI_thermo
 EME(383) EME(383) CCOC 60.10
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.28 76.31 20.81 30.53 45.79 53.44
Thermo library: DFT_QCI_thermo
 C3H8O(384) C3H8O(384) CCCO 60.10
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.81 90.93 29.42 38.23 50.22 56.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(OCJO)
 S(385) S(385) CCO[CH]O[O] 90.08
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.46 94.40 26.48 35.12 49.48 55.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ)
 S(386) S(386) CCC([O])O[O] 90.08
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.64 84.52 25.88 38.55 54.20 60.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(387) S(387) CCOOC=O 90.08
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.27 69.30 17.34 25.19 37.69 44.27
Thermo library: DFT_QCI_thermo
 C3H7(388) C3H7(388) [CH2]CC 43.09
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.79 81.69 25.69 35.83 50.89 57.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOOC)
 S(389) S(389) [CH2]OOCC 75.09
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.76 83.49 22.95 32.85 47.67 54.66
Thermo library: DFT_QCI_thermo
 S(390) S(390) CCCO[O] 75.09
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.04 73.69 23.91 35.07 53.74 63.01
Thermo library: DFT_QCI_thermo
 C4H10(391) C4H10(391) CCCC 58.12
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.34 7.56 10.42 15.62 22.31 25.62
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cds_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*RCR2) Binding energy corrected by LSR.
 C2H3X(393) C2H3X(393) C=C[Pt] 27.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.29 19.19 10.90 16.34 24.19 28.22
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt((CR2NR)*) Binding
energy corrected by LSR.
 C2H4X(394) C2H4X(394) C=C.[Pt] 28.05
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.76 28.80 17.61 26.74 40.82 47.95
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(RCCJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C-*R2CR3) Binding
energy corrected by LSR.
 C3H7X(395) C3H7X(395) CCC[Pt] 43.09
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.98 36.31 15.44 22.89 33.22 38.43
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJCO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(C-*R3) Binding
energy corrected by LSR.
 SX(396) SX(396) OCC[Pt] 45.06
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.51 65.35 16.86 23.42 32.98 37.27
Thermo library: DFT_QCI_thermo
 C3H4O(397) C3H4O(397) C=CC=O 56.06
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.38 72.64 20.84 29.51 39.23 43.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-
CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH)
 S(398) S(398) C=COC=O 72.06
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.62 80.35 19.81 25.79 35.65 39.85
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)
 S(399) S(399) C=CC(=O)O 72.06
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.46 80.01 20.24 26.65 38.52 43.41
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CJCC=O)
 S(400) S(400) [CH2]CC([O])=O 72.06
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.61 80.61 21.67 28.78 37.75 41.66
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO) + radical((O)CJOCC)
 S(401) S(401) [CH2]CO[C]=O 72.06
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.71 86.85 25.72 35.41 49.79 56.25
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCOOH)
 S(402) S(402) [CH2]COOC 75.09
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.47 80.63 18.08 25.30 38.76 45.05
Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(RCCJ)
 C3H6O(403) C3H6O(403) [CH2]CC[O] 58.08
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.45 78.00 21.70 28.66 39.02 44.81
Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CsJOCC)
 C3H6O(404) C3H6O(404) [CH2]CO[CH2] 58.08
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.98 65.61 15.23 25.06 39.64 46.61
Thermo library: DFT_QCI_thermo
 C3H6O(405) C3H6O(405) C1COC1 58.08
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.81 88.51 25.17 34.70 48.15 54.45
Thermo library: DFT_QCI_thermo
 S(406) S(406) [CH2]CCOO 75.09
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.60 46.77 19.30 27.72 38.69 43.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJCOOH).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 SX(407) SX(407) OOCC[Pt] 61.06
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.32 77.59 21.10 29.20 42.58 49.19
Thermo library: DFT_QCI_thermo
 C3H7O(408) C3H7O(408) [CH2]COC 59.09
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.77 38.42 22.89 32.01 45.39 50.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CJCC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt(C-*R2CR3) Binding energy corrected by LSR.
 SX(409) SX(409) O=C(O)CC[Pt] 73.07
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.54 79.48 21.89 30.05 42.73 48.97
Thermo library: DFT_QCI_thermo
 C3H7O(410) C3H7O(410) [CH2]CCO 59.09
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.53 97.82 25.71 33.21 45.79 51.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(ROOJ) + radical(RCCJ)
 S(411) S(411) [CH2]CC([O])O[O] 89.07
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.48 93.19 29.61 37.25 46.84 51.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(ROOJ) + radical(CJCO) + radical(OCJO)
 S(412) S(412) [CH2]CO[CH]O[O] 89.07
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.22 80.72 22.88 32.78 46.93 56.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
ring(Oxetane) + radical(ROOJ)
 S(413) S(413) [O]OC1CCO1 89.07
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.48 88.87 25.63 37.23 50.60 55.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCOOH)
 S(414) S(414) [CH2]COOC=O 89.07
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.02 56.67 13.42 22.17 34.61 41.05
Thermo library: DFT_QCI_thermo
 cC3H6(415) cC3H6(415) C1CC1 42.08
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.61 63.63 15.37 22.48 34.13 40.15
Thermo library: DFT_QCI_thermo
 C3H6(416) C3H6(416) C=CC 42.08
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.79 72.90 16.21 22.80 33.80 39.49
Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)
 C3H6(417) C3H6(417) [CH2]C[CH2] 42.08
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.79 87.83 22.79 30.65 42.73 49.25
Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(RCCJ)
 S(418) S(418) [CH2]CCO[O] 74.08
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.94 86.04 25.44 34.55 47.17 52.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CJCOOH) +
radical(CsJOOC)
 S(419) S(419) [CH2]COO[CH2] 74.08
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.32 78.54 22.95 33.49 50.14 58.50
Thermo library: DFT_QCI_thermo
 C4H9(420) C4H9(420) [CH2]CCC 57.11
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.96 80.53 22.36 31.33 46.23 53.79
Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)
 C4H8(421) C4H8(421) [CH2]CC[CH2] 56.11
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.48 63.35 17.44 29.60 47.60 56.35
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclobutane)
 C4H8(422) C4H8(422) C1CCC1 56.11
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.10 60.42 12.49 16.03 21.92 24.61
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation: adsorptionPt(C-*R3)
Binding energy corrected by LSR.
 C2H3X(423) C2H3X(423) [CH]C[Pt] 27.05
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.93 82.81 15.59 18.63 24.53 27.53
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt((CR4)*) Binding
energy corrected by LSR.
 C2H4X(424) C2H4X(424) [CH]C.[Pt] 28.05
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.25 73.87 17.16 22.86 32.17 36.23
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-OdCsH) +
group(CsJ2_singlet-CsH)
 C3H4O(425) C3H4O(425) [CH]CC=O 56.06
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.92 72.98 18.27 26.22 38.51 43.93
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
ring(2(co)oxirane)
 S(426) S(426) CC1OC1=O 72.06
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.42 79.25 20.22 27.44 38.50 42.67
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 S(427) S(427) [CH]COC=O 72.06
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.20 79.46 20.34 27.51 38.33 42.53
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) +
group(Cds-OdCsOs) + group(CsJ2_singlet-CsH)
 S(428) S(428) [CH]CC(=O)O 72.06
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.25 68.53 17.37 26.21 39.39 45.85
Thermo library: DFT_QCI_thermo
 C3H6O(429) C3H6O(429) CC1CO1 58.08
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.55 80.71 25.09 34.41 47.56 56.37
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
ring(Ethylene_oxide) + radical(ROOJ)
 S(430) S(430) CC1OC1O[O] 89.07
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.54 67.33 17.12 23.59 34.70 39.92
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH)
 C3H6(431) C3H6(431) [CH]CC 42.08
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.57 67.01 18.53 30.34 47.04 55.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) +
group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane)
 C4H8(432) C4H8(432) CC1CC1 56.11

Reactions (1095)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
24. Ar(21) + H2(4) ⇔ Ar(21) + H(18) + H(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2(4), H(18); Ar(21), Ar(21); Ar(21), H(18); Ar(21)+H2(4)=Ar(21)+H(18)+H(18) 5.840000e+18 -1.100 104.380
25. He(22) + H2(4) ⇔ He(22) + H(18) + H(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2(4), H(18); He(22), He(22); He(22), H(18); He(22)+H2(4)=He(22)+H(18)+H(18) 5.840000e+18 -1.100 104.380
27. Ar(21) + O(19) + O(19) ⇔ Ar(21) + O2(3) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(19), O2(3); Ar(21), Ar(21); O(19), Ar(21); Ar(21)+O(19)+O(19)=Ar(21)+O2(3) 1.886000e+13 0.000 -1.788
28. He(22) + O(19) + O(19) ⇔ He(22) + O2(3) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(19), O2(3); He(22), He(22); O(19), He(22); He(22)+O(19)+O(19)=He(22)+O2(3) 1.886000e+13 0.000 -1.788
37. HO2(23) + HO2(23) ⇔ O2(3) + H2O2(24) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inN2 HO2(23)+HO2(23)=O2(3)+H2O2(24) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inN2 HO2(23)+HO2(23)=O2(3)+H2O2(24) 1.300000e+11 0.000 -1.629 DUPLICATE
38. H2O2(24) ⇔ OH(20) + OH(20) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(24), OH(20); H2O2(24), OH(20); H2O2(24)(+M)=OH(20)+OH(20)(+M) 2.000e+12 0.900 48.749 H2O2(24)/7.70/ He(22)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
39. H(18) + H2O2(24) ⇔ OH(20) + H2O(10) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(24), H2O(10); H(18), OH(20); H(18)+H2O2(24)=OH(20)+H2O(10) 2.410000e+13 0.000 3.970
40. H(18) + H2O2(24) ⇔ HO2(23) + H2(4) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(24), HO2(23); H(18), H2(4); H(18)+H2O2(24)=HO2(23)+H2(4) 4.820000e+13 0.000 7.950
41. O(19) + H2O2(24) ⇔ OH(20) + HO2(23) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(24), HO2(23); O(19), OH(20); O(19)+H2O2(24)=OH(20)+HO2(23) 9.550000e+06 2.000 3.970
42. OH(20) + H2O2(24) ⇔ HO2(23) + H2O(10) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inN2 OH(20)+H2O2(24)=HO2(23)+H2O(10) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inN2 OH(20)+H2O2(24)=HO2(23)+H2O(10) 7.590000e+13 0.000 7.270 DUPLICATE
44. H(18) + HO2(23) ⇔ H2O2(24) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H(18), H2O2(24); HO2(23), H2O2(24); H(18)+HO2(23)+M=H2O2(24)+M 6.000e+14 1.250 -0.270
47. O(19) + H2O2(24) ⇔ O2(3) + H2O(10) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(24), O2(3); O(19), H2O(10); O(19)+H2O2(24)=O2(3)+H2O(10) 8.430000e+11 0.000 3.970
59. OH(20) + C(T)(26) ⇔ H(18) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -152.94
! Library reaction: FFCM1(-) ! Flux pairs: C(T)(26), CO(13); OH(20), H(18); OH(20)+C(T)(26)=H(18)+CO(13) 5.000000e+13 0.000 0.000
60. O2(3) + C(T)(26) ⇔ O(19) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.7+7.8
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(636,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40
! Library reaction: FFCM1(-) ! Flux pairs: C(T)(26), CO(13); O2(3), O(19); O2(3)+C(T)(26)=O(19)+CO(13) 6.620000e+13 0.000 0.636
61. H(18) + CH(27) ⇔ H2(4) + C(T)(26) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -21.81
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), C(T)(26); H(18), H2(4); H(18)+CH(27)=H2(4)+C(T)(26) 1.089000e+14 0.000 0.000
62. O(19) + CH(27) ⇔ H(18) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -176.09
S298 (cal/mol*K) = -7.51
G298 (kcal/mol) = -173.85
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CO(13); O(19), H(18); O(19)+CH(27)=H(18)+CO(13) 5.700000e+13 0.000 0.000
63. OH(20) + CH(27) ⇔ H(18) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -86.68
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), HCO(25); OH(20), H(18); OH(20)+CH(27)=H(18)+HCO(25) 3.000000e+13 0.000 0.000
64. H2(4) + CH(27) ⇔ H(18) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.5+7.7+7.8
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3320,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.35
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 3.59
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CH2(T)(28); H2(4), H(18); H2(4)+CH(27)=H(18)+CH2(T)(28) 1.612000e+14 0.000 3.320
65. H2(4) + CH(27) ⇔ CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.5+6.1+5.8
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+7.0+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22850,'K'), T2=(10350,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.71, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -107.16
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = -98.70
! Library reaction: FFCM1(-) ! Flux pairs: H2(4), CH3(29); CH(27), CH3(29); H2(4)+CH(27)(+M)=CH3(29)(+M) 5.130e+13 0.150 0.000 He(22)/0.70/ Ar(21)/0.71/ CH3OH(36)/3.00/ LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
66. H2O(10) + CH(27) ⇔ H(18) + CH2O(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.7+6.6
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-884,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.71
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -56.01
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CH2O(30); H2O(10), H(18); H2O(10)+CH(27)=H(18)+CH2O(30) 3.430000e+12 0.000 -0.884
67. O2(3) + CH(27) ⇔ O(19) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -72.14
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), HCO(25); O2(3), O(19); O2(3)+CH(27)=O(19)+HCO(25) 1.840000e+08 1.430 1.200
68. O2(3) + CH(27) ⇔ H(18) + CO2(11) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -184.13
S298 (cal/mol*K) = -14.18
G298 (kcal/mol) = -179.91
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CO2(11); O2(3), H(18); O2(3)+CH(27)=H(18)+CO2(11) 2.781000e+08 1.430 1.200
69. O2(3) + CH(27) ⇔ OH(20) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -159.76
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -159.31
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CO(13); O2(3), OH(20); O2(3)+CH(27)=OH(20)+CO(13) 1.840000e+08 1.430 1.200
70. O2(3) + CH(27) ⇔ O(19) + H(18) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.95
S298 (cal/mol*K) = 20.44
G298 (kcal/mol) = -63.05
! Library reaction: FFCM1(-) ! Flux pairs: CH(27), CO(13); O2(3), H(18); O2(3), O(19); O2(3)+CH(27)=O(19)+H(18)+CO(13) 2.789000e+08 1.430 1.200
71. CO(13) + CH(27) ⇔ HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.9+5.4+4.9
log10(k(10 bar)/[mole,m,s]) +7.3+6.7+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -73.12
S298 (cal/mol*K) = -31.99
G298 (kcal/mol) = -63.59
! Library reaction: FFCM1(-) ! Flux pairs: CO(13), HCCO(31); CH(27), HCCO(31); CO(13)+CH(27)(+M)=HCCO(31)(+M) 1.020e+15 -0.400 0.000 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 3.260e+24 -2.500 0.000 / TROE/ 4.000e-01 30 9e+04 9e+04 /
72. CO2(11) + CH(27) ⇔ CO(13) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.7+6.9
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-715,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.68
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -66.08
! Library reaction: FFCM1(-) ! Flux pairs: CO2(11), HCO(25); CH(27), CO(13); CO2(11)+CH(27)=CO(13)+HCO(25) 6.380000e+07 1.510 -0.715
76. OH(20) + CH2(T)(28) ⇔ H2O(10) + CH(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+5.9
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6776,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.90
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -17.35
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(28), CH(27); OH(20), H2O(10); OH(20)+CH2(T)(28)=H2O(10)+CH(27) 8.630000e+05 2.020 6.776
84. C(T)(26) + CH2(T)(28) ⇔ H(18) + C2H(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.19
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -76.19
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(28), C2H(32); C(T)(26), H(18); C(T)(26)+CH2(T)(28)=H(18)+C2H(32) 5.000000e+13 0.000 0.000
85. CH(27) + CH2(T)(28) ⇔ H(18) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -129.24
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = -124.76
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(28), C2H2(33); CH(27), H(18); CH(27)+CH2(T)(28)=H(18)+C2H2(33) 4.000000e+13 0.000 0.000
86. CH2(T)(28) + CH2(T)(28) ⇔ H(18) + H(18) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.9+6.7+7.1
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = 9.38
G298 (kcal/mol) = -31.18
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(28), C2H2(33); CH2(T)(28), H(18); CH2(T)(28), H(18); CH2(T)(28)+CH2(T)(28)=H(18)+H(18)+C2H2(33) 2.000000e+14 0.000 10.989
87. CH2(T)(28) + CH2(T)(28) ⇔ H2(4) + H2CC(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.6+7.5+7.9
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.68
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -86.03
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(28), H2CC(34); CH2(T)(28), H2(4); CH2(T)(28)+CH2(T)(28)=H2(4)+H2CC(34) 1.600000e+15 0.000 11.944
89. Ar(21) + CH2(S)(35) ⇔ Ar(21) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.9+6.9
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(35), CH2(T)(28); Ar(21), Ar(21); Ar(21)+CH2(S)(35)=Ar(21)+CH2(T)(28) 9.000000e+12 0.000 0.600
90. He(22) + CH2(S)(35) ⇔ He(22) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.7+6.7
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(755,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(35), CH2(T)(28); He(22), He(22); He(22)+CH2(S)(35)=He(22)+CH2(T)(28) 6.620000e+12 0.000 0.755
91. H(18) + CH2(S)(35) ⇔ H2(4) + CH(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.33
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -13.00
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(35), CH(27); H(18), H2(4); H(18)+CH2(S)(35)=H2(4)+CH(27) 3.000000e+13 0.000 0.000
96. H2O(10) + CH2(S)(35) ⇔ CH3OH(36) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.9+6.3+5.6
log10(k(10 bar)/[mole,m,s]) +7.4+7.0+6.8+6.4
Troe(arrheniusHigh=Arrhenius(A=(2.94e+12,'cm^3/(mol*s)'), n=0.053, Ea=(-1897,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.68e+41,'cm^6/(mol^2*s)'), n=-7.192, Ea=(5777,'cal/mol'), T0=(1,'K')), alpha=0.992, T3=(943,'K'), T1=(47310,'K'), T2=(47110,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Library reaction: FFCM1(-) ! Flux pairs: H2O(10), CH3OH(36); CH2(S)(35), CH3OH(36); H2O(10)+CH2(S)(35)(+M)=CH3OH(36)(+M) 2.940e+12 0.053 -1.897 CH3OH(36)/3.00/ LOW/ 1.680e+41 -7.192 5.777 / TROE/ 9.920e-01 943 4.73e+04 4.71e+04 /
99. H2O2(24) + CH2(S)(35) ⇔ OH(20) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -55.43
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(35), CH3O(37); H2O2(24), OH(20); H2O2(24)+CH2(S)(35)=OH(20)+CH3O(37) 1.290000e+14 -0.138 0.000
109. HO2(23) + CH2O(30) ⇔ H2O2(24) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.1+5.3+6.0
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10210,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.89
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = 0.52
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(30), HCO(25); HO2(23), H2O2(24); HO2(23)+CH2O(30)=H2O2(24)+HCO(25) 7.111000e+04 2.500 10.210
110. CH(27) + CH2O(30) ⇔ H(18) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-517,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.59
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -72.37
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(30), CH2CO(38); CH(27), H(18); CH(27)+CH2O(30)=H(18)+CH2CO(38) 9.640000e+13 0.000 -0.517
113. CH2O(30) + C2H(32) ⇔ HCO(25) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5862,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -44.75
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -43.67
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), C2H2(33); CH2O(30), HCO(25); CH2O(30)+C2H(32)=HCO(25)+C2H2(33) 5.400000e+03 2.810 5.862
114. CH2O(30) + C2H3(39) ⇔ HCO(25) + C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5862,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -21.38
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H4(40); CH2O(30), HCO(25); CH2O(30)+C2H3(39)=HCO(25)+C2H4(40) 5.400000e+03 2.810 5.862
118. OH(20) + CH3(29) ⇔ CH3OH(36) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.2+5.6+5.1
log10(k(10 bar)/[mole,m,s]) +7.5+6.8+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(6.21e+13,'cm^3/(mol*s)'), n=-0.018, Ea=(-33,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.24e+36,'cm^6/(mol^2*s)'), n=-6, Ea=(3226,'cal/mol'), T0=(1,'K')), alpha=0.1855, T3=(156,'K'), T1=(1675,'K'), T2=(4530,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Library reaction: FFCM1(-) ! Flux pairs: OH(20), CH3OH(36); CH3(29), CH3OH(36); OH(20)+CH3(29)(+M)=CH3OH(36)(+M) 6.210e+13 -0.018 -0.033 CH3OH(36)/3.00/ LOW/ 7.240e+36 -6.000 3.226 / TROE/ 1.855e-01 156 1.68e+03 4.53e+03 /
126. C(T)(26) + CH3(29) ⇔ H(18) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -97.82
! Library reaction: FFCM1(-) ! Flux pairs: CH3(29), C2H2(33); C(T)(26), H(18); C(T)(26)+CH3(29)=H(18)+C2H2(33) 5.000000e+13 0.000 0.000
127. CH(27) + CH3(29) ⇔ H(18) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = -6.84
G298 (kcal/mol) = -52.29
! Library reaction: FFCM1(-) ! Flux pairs: CH3(29), C2H3(39); CH(27), H(18); CH(27)+CH3(29)=H(18)+C2H3(39) 3.062000e+13 0.000 0.000
135. H(18) + CH3O(37) ⇔ CH3OH(36) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+5.8+5.0+4.2
log10(k(10 bar)/[mole,m,s]) +7.0+6.7+5.9+5.2
Troe(arrheniusHigh=Arrhenius(A=(2.44e+11,'cm^3/(mol*s)'), n=0.76, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+40,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9177,'cal/mol'), T0=(1,'K')), alpha=0.684, T3=(37050,'K'), T1=(41490,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Library reaction: FFCM1(-) ! Flux pairs: H(18), CH3OH(36); CH3O(37), CH3OH(36); H(18)+CH3O(37)(+M)=CH3OH(36)(+M) 2.440e+11 0.760 0.000 CH3OH(36)/3.00/ LOW/ 6.700e+40 -7.380 9.177 / TROE/ 6.840e-01 3.70e+04 4.15e+04 3.98e+03 /
146. H(18) + CH2OH(43) ⇔ CH3OH(36) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.1+5.3+4.5
log10(k(10 bar)/[mole,m,s]) +7.2+7.0+6.2+5.5
Troe(arrheniusHigh=Arrhenius(A=(6.67e+10,'cm^3/(mol*s)'), n=0.96, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.34e+41,'cm^6/(mol^2*s)'), n=-7.38, Ea=(9177,'cal/mol'), T0=(1,'K')), alpha=0.684, T3=(37050,'K'), T1=(41490,'K'), T2=(3980,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Library reaction: FFCM1(-) ! Flux pairs: H(18), CH3OH(36); CH2OH(43), CH3OH(36); H(18)+CH2OH(43)(+M)=CH3OH(36)(+M) 6.670e+10 0.960 0.000 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 1.340e+41 -7.380 9.177 / TROE/ 6.840e-01 3.70e+04 4.15e+04 3.98e+03 /
157. HO2(23) + CH4(2) ⇔ H2O2(24) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.53
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 16.56
! Library reaction: FFCM1(-) ! Flux pairs: CH4(2), CH3(29); HO2(23), H2O2(24); HO2(23)+CH4(2)=H2O2(24)+CH3(29) 4.778000e+04 2.500 21.000
158. CH(27) + CH4(2) ⇔ H(18) + C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-397,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.13
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -57.63
! Library reaction: FFCM1(-) ! Flux pairs: CH4(2), C2H4(40); CH(27), H(18); CH(27)+CH4(2)=H(18)+C2H4(40) 3.000000e+13 0.000 -0.397
161. CH4(2) + C2H(32) ⇔ CH3(29) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.11
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -27.63
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), C2H2(33); CH4(2), CH3(29); CH4(2)+C2H(32)=CH3(29)+C2H2(33) 1.300000e+13 0.000 0.600
162. H(18) + CH3OH(36) ⇔ H2(4) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.0+6.8+7.3
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5912,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -9.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); H(18), H2(4); H(18)+CH3OH(36)=H2(4)+CH2OH(43) 1.550000e+06 2.351 5.912
163. H(18) + CH3OH(36) ⇔ H2(4) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+5.9+6.6
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11134,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 0.72
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); H(18), H2(4); H(18)+CH3OH(36)=H2(4)+CH3O(37) 5.490000e+06 2.147 11.134
164. O(19) + CH3OH(36) ⇔ OH(20) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.6+6.8
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5306,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.31
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -8.18
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); O(19), OH(20); O(19)+CH3OH(36)=OH(20)+CH2OH(43) 2.470000e+13 0.000 5.306
165. O(19) + CH3OH(36) ⇔ OH(20) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.6+5.9
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = 1.63
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); O(19), OH(20); O(19)+CH3OH(36)=OH(20)+CH3O(37) 8.200000e+12 0.000 9.040
166. OH(20) + CH3OH(36) ⇔ H2O(10) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.1
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-965.2,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.27
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -22.84
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); OH(20), H2O(10); OH(20)+CH3OH(36)=H2O(10)+CH2OH(43) 1.420000e+05 2.370 -0.965
167. OH(20) + CH3OH(36) ⇔ H2O(10) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.8+7.1
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(53.3,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.57
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -13.03
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); OH(20), H2O(10); OH(20)+CH3OH(36)=H2O(10)+CH3O(37) 1.600000e+04 2.700 0.053
168. O2(3) + CH3OH(36) ⇔ HO2(23) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.0+0.5+2.4
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42760,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 47.24
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = 45.32
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); O2(3), HO2(23); O2(3)+CH3OH(36)=HO2(23)+CH2OH(43) 3.580000e+05 2.270 42.760
169. HO2(23) + CH3OH(36) ⇔ H2O2(24) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.9
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10213,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = 8.36
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); HO2(23), H2O2(24); HO2(23)+CH3OH(36)=H2O2(24)+CH2OH(43) 2.280000e-05 5.060 10.213
170. HO2(23) + CH3OH(36) ⇔ H2O2(24) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.3+3.2+4.4
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16233,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.66
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 18.16
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); HO2(23), H2O2(24); HO2(23)+CH3OH(36)=H2O2(24)+CH3O(37) 3.340000e-02 4.120 16.233
171. CH(27) + CH3OH(36) ⇔ CH2O(30) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+6.8+6.6
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.23
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -84.54
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2O(30); CH(27), CH3(29); CH(27)+CH3OH(36)=CH2O(30)+CH3(29) 9.040000e+18 -1.930 0.000
172. CH2(T)(28) + CH3OH(36) ⇔ CH3(29) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.02
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = -14.20
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); CH2(T)(28), CH3(29); CH2(T)(28)+CH3OH(36)=CH3(29)+CH2OH(43) 3.200000e+01 3.200 7.175
173. CH2(T)(28) + CH3OH(36) ⇔ CH3(29) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.32
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -4.40
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); CH2(T)(28), CH3(29); CH2(T)(28)+CH3OH(36)=CH3(29)+CH3O(37) 1.450000e+01 3.100 6.940
174. CH2(S)(35) + CH3OH(36) ⇔ CH3(29) + CH3O(37) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.30
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = -13.81
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); CH2(S)(35), CH3(29); CH2(S)(35)+CH3OH(36)=CH3(29)+CH3O(37) 7.000000e+12 0.000 -0.550
175. CH2(S)(35) + CH3OH(36) ⇔ CH3(29) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.4+7.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -23.62
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); CH2(S)(35), CH3(29); CH2(S)(35)+CH3OH(36)=CH3(29)+CH2OH(43) 2.000000e+13 0.000 -0.550
176. CH3(29) + CH3OH(36) ⇔ CH2OH(43) + CH4(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.9
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8720,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.57
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -8.21
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH2OH(43); CH3(29), CH4(2); CH3(29)+CH3OH(36)=CH2OH(43)+CH4(2) 6.650000e+02 3.030 8.720
177. CH3(29) + CH3OH(36) ⇔ CH3O(37) + CH4(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.3+4.9
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8710,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.13
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = 1.60
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(36), CH3O(37); CH3(29), CH4(2); CH3(29)+CH3OH(36)=CH3O(37)+CH4(2) 2.150000e+04 2.270 8.710
178. CH3OH(36) + C2H(32) ⇔ CH2OH(43) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -35.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), C2H2(33); CH3OH(36), CH2OH(43); CH3OH(36)+C2H(32)=CH2OH(43)+C2H2(33) 6.000000e+12 0.000 0.000
179. CH3OH(36) + C2H(32) ⇔ CH3O(37) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.98
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -26.03
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), C2H2(33); CH3OH(36), CH3O(37); CH3OH(36)+C2H(32)=CH3O(37)+C2H2(33) 1.200000e+12 0.000 0.000
180. CH3OH(36) + C2H3(39) ⇔ CH2OH(43) + C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.37
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -13.55
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H4(40); CH3OH(36), CH2OH(43); CH3OH(36)+C2H3(39)=CH2OH(43)+C2H4(40) 3.200000e+01 3.200 7.175
181. CH3OH(36) + C2H3(39) ⇔ CH3O(37) + C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.67
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -3.74
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H4(40); CH3OH(36), CH3O(37); CH3OH(36)+C2H3(39)=CH3O(37)+C2H4(40) 1.450000e+01 3.100 6.940
182. H(18) + C2H(32) ⇔ C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.3+6.5+6.0
log10(k(10 bar)/[mole,m,s]) +8.1+7.7+7.2+6.8
Troe(arrheniusHigh=Arrhenius(A=(2.25e+13,'cm^3/(mol*s)'), n=0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -133.17
S298 (cal/mol*K) = -31.04
G298 (kcal/mol) = -123.92
! Library reaction: FFCM1(-) ! Flux pairs: H(18), C2H2(33); C2H(32), C2H2(33); H(18)+C2H(32)(+M)=C2H2(33)(+M) 2.250e+13 0.320 0.000 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 3.750e+33 -4.800 1.900 / TROE/ 6.460e-01 132 1.32e+03 5.57e+03 /
183. O(19) + C2H(32) ⇔ CO(13) + CH(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.16
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -79.44
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), CO(13); O(19), CH(27); O(19)+C2H(32)=CO(13)+CH(27) 5.400000e+13 0.000 0.000
184. OH(20) + C2H(32) ⇔ H(18) + HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.48
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = -46.76
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), HCCO(31); OH(20), H(18); OH(20)+C2H(32)=H(18)+HCCO(31) 2.000000e+13 0.000 0.000
185. H2(4) + C2H(32) ⇔ H(18) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.6+7.9
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(882,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.97
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -26.75
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), C2H2(33); H2(4), H(18); H2(4)+C2H(32)=H(18)+C2H2(33) 2.110000e+06 2.320 0.882
186. O2(3) + C2H(32) ⇔ CO(13) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -151.89
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -151.58
! Library reaction: FFCM1(-) ! Flux pairs: C2H(32), HCO(25); O2(3), CO(13); O2(3)+C2H(32)=CO(13)+HCO(25) 1.630000e+14 -0.350 0.000
187. H(18) + HCCO(31) ⇔ CO(13) + CH2(S)(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.75
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = -20.58
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), CO(13); H(18), CH2(S)(35); H(18)+HCCO(31)=CO(13)+CH2(S)(35) 1.320000e+14 0.000 0.000
188. O(19) + HCCO(31) ⇔ H(18) + CO(13) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.96
S298 (cal/mol*K) = 24.48
G298 (kcal/mol) = -110.26
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), CO(13); O(19), H(18); O(19), CO(13); O(19)+HCCO(31)=H(18)+CO(13)+CO(13) 1.730000e+14 -0.112 0.000
189. O(19) + HCCO(31) ⇔ CO2(11) + CH(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1113,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.05
S298 (cal/mol*K) = -2.63
G298 (kcal/mol) = -53.27
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), CO2(11); O(19), CH(27); O(19)+HCCO(31)=CO2(11)+CH(27) 2.950000e+13 0.000 1.113
190. O2(3) + HCCO(31) ⇔ OH(20) + CO(13) + CO(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.64
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -95.72
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), CO(13); O2(3), OH(20); O2(3), CO(13); O2(3)+HCCO(31)=OH(20)+CO(13)+CO(13) 1.567000e+12 0.000 0.854
191. CH(27) + HCCO(31) ⇔ CO(13) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -156.97
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -154.75
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), C2H2(33); CH(27), CO(13); CH(27)+HCCO(31)=CO(13)+C2H2(33) 5.000000e+13 0.000 0.000
192. CH2(T)(28) + HCCO(31) ⇔ CO(13) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.72
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -91.00
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), C2H3(39); CH2(T)(28), CO(13); CH2(T)(28)+HCCO(31)=CO(13)+C2H3(39) 3.000000e+13 0.000 0.000
193. HCCO(31) + HCCO(31) ⇔ CO(13) + CO(13) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.85
S298 (cal/mol*K) = 24.51
G298 (kcal/mol) = -91.15
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(31), C2H2(33); HCCO(31), CO(13); HCCO(31), CO(13); HCCO(31)+HCCO(31)=CO(13)+CO(13)+C2H2(33) 1.000000e+13 0.000 0.000
194. C2H2(33) ⇔ H2CC(34) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.7-2.3+1.0+2.6
log10(k(10 bar)/[mole,m,s]) -11.7-1.3+2.0+3.6
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 43.91
S298 (cal/mol*K) = 5.34
G298 (kcal/mol) = 42.32
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), H2CC(34); C2H2(33)(+M)=H2CC(34)(+M) 8.000e+14 -0.520 50.750 Ar(21)/0.69/ He(22)/0.70/ CH3OH(36)/3.00/ LOW/ 2.450e+15 -0.640 49.700 /
195. H(18) + C2H2(33) ⇔ C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.6+5.4+5.0
log10(k(10 bar)/[mole,m,s]) +6.0+6.2+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(5.54e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2096,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.63e+27,'cm^6/(mol^2*s)'), n=-3.38, Ea=(847,'cal/mol'), T0=(1,'K')), alpha=0.215, T3=(10.7,'K'), T1=(1043,'K'), T2=(2341,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -35.60
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = -29.83
! Library reaction: FFCM1(-) ! Flux pairs: H(18), C2H3(39); C2H2(33), C2H3(39); H(18)+C2H2(33)(+M)=C2H3(39)(+M) 5.540e+08 1.640 2.096 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 3.630e+27 -3.380 0.847 / TROE/ 2.150e-01 10.7 1.04e+03 2.34e+03 /
196. O(19) + C2H2(33) ⇔ H(18) + HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.7+7.1+7.3
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2206,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.11
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -19.10
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), HCCO(31); O(19), H(18); O(19)+C2H2(33)=H(18)+HCCO(31) 8.679000e+08 1.400 2.206
197. O(19) + C2H2(33) ⇔ CO(13) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.1+6.5+6.7
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2206,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -49.09
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), CO(13); O(19), CH2(T)(28); O(19)+C2H2(33)=CO(13)+CH2(T)(28) 2.304000e+08 1.400 2.206
198. OH(20) + C2H2(33) ⇔ H(18) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.2+5.6+6.0
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2370,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.97
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = -20.97
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), CH2CO(38); OH(20), H(18); OH(20)+C2H2(33)=H(18)+CH2CO(38) 8.670000e-01 3.566 -2.370
199. OH(20) + C2H2(33) ⇔ H2O(10) + C2H(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.7+5.6
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 14.41
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = 13.00
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), C2H(32); OH(20), H2O(10); OH(20)+C2H2(33)=H2O(10)+C2H(32) 2.630000e+06 2.140 17.060
200. OH(20) + C2H2(33) ⇔ CO(13) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-731,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -55.12
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(33), CO(13); OH(20), CH3(29); OH(20)+C2H2(33)=CO(13)+CH3(29) 6.140000e+05 1.620 -0.731
201. H(18) + H2CC(34) ⇔ H(18) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -43.91
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -42.32
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(34), C2H2(33); H(18), H(18); H(18)+H2CC(34)=H(18)+C2H2(33) 5.000000e+13 0.000 0.000
202. OH(20) + H2CC(34) ⇔ H(18) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.88
S298 (cal/mol*K) = -12.06
G298 (kcal/mol) = -63.29
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(34), CH2CO(38); OH(20), H(18); OH(20)+H2CC(34)=H(18)+CH2CO(38) 2.000000e+13 0.000 0.000
203. O2(3) + H2CC(34) ⇔ HCO(25) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.40
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = -79.07
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(34), HCO(25); O2(3), HCO(25); O2(3)+H2CC(34)=HCO(25)+HCO(25) 1.124000e+13 0.000 0.000
204. CO(13) + CH2(T)(28) ⇔ CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -78.93
S298 (cal/mol*K) = -36.20
G298 (kcal/mol) = -68.14
! Library reaction: FFCM1(-) ! Flux pairs: CO(13), CH2CO(38); CH2(T)(28), CH2CO(38); CO(13)+CH2(T)(28)(+M)=CH2CO(38)(+M) 8.100e+11 0.500 4.510 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.910e-01 275 1.23e+03 5.18e+03 /
205. H(18) + CH2CO(38) ⇔ H2(4) + HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.7+5.9+6.6
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = 5.03
G298 (kcal/mol) = 0.96
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), HCCO(31); H(18), H2(4); H(18)+CH2CO(38)=H2(4)+HCCO(31) 4.200000e+07 1.900 11.850
206. H(18) + CH2CO(38) ⇔ CO(13) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.58
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -34.16
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), CO(13); H(18), CH3(29); H(18)+CH2CO(38)=CO(13)+CH3(29) 7.676000e+08 1.450 2.780
207. O(19) + CH2CO(38) ⇔ OH(20) + HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.5+5.9
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.86
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = 1.86
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), HCCO(31); O(19), OH(20); O(19)+CH2CO(38)=OH(20)+HCCO(31) 1.000000e+13 0.000 10.300
208. O(19) + CH2CO(38) ⇔ CO2(11) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.9
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.25
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -48.72
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), CO2(11); O(19), CH2(T)(28); O(19)+CH2CO(38)=CO2(11)+CH2(T)(28) 1.080000e+12 0.000 1.351
209. O(19) + CH2CO(38) ⇔ HCO(25) + HCO(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = 8.30
G298 (kcal/mol) = -30.32
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), HCO(25); O(19), HCO(25); O(19)+CH2CO(38)=HCO(25)+HCO(25) 3.610000e+11 0.000 1.351
210. O(19) + CH2CO(38) ⇔ CO(13) + CH2O(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.50
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = -101.48
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), CH2O(30); O(19), CO(13); O(19)+CH2CO(38)=CO(13)+CH2O(30) 3.610000e+11 0.000 1.351
211. OH(20) + CH2CO(38) ⇔ H2O(10) + HCCO(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.9
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -12.80
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), HCCO(31); OH(20), H2O(10); OH(20)+CH2CO(38)=H2O(10)+HCCO(31) 1.120000e+04 2.740 2.220
212. OH(20) + CH2CO(38) ⇔ CO2(11) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.95
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -54.75
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), CO2(11); OH(20), CH3(29); OH(20)+CH2CO(38)=CO2(11)+CH3(29) 6.800000e+11 0.000 -1.013
213. OH(20) + CH2CO(38) ⇔ CO(13) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.2+6.2+6.1
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.33
S298 (cal/mol*K) = 3.79
G298 (kcal/mol) = -28.46
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), CH2OH(43); OH(20), CO(13); OH(20)+CH2CO(38)=CO(13)+CH2OH(43) 1.010000e+12 0.000 -1.013
214. CH(27) + CH2CO(38) ⇔ CO(13) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.92
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -86.45
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(38), C2H3(39); CH(27), CO(13); CH(27)+CH2CO(38)=CO(13)+C2H3(39) 1.450000e+14 0.000 0.000
215. H(18) + C2H3(39) ⇔ C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.8+6.2+5.7
log10(k(10 bar)/[mole,m,s]) +7.9+7.5+7.1+6.6
Troe(arrheniusHigh=Arrhenius(A=(3.88e+13,'cm^3/(mol*s)'), n=0.2, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -110.86
S298 (cal/mol*K) = -30.95
G298 (kcal/mol) = -101.64
! Library reaction: FFCM1(-) ! Flux pairs: H(18), C2H4(40); C2H3(39), C2H4(40); H(18)+C2H3(39)(+M)=C2H4(40)(+M) 3.880e+13 0.200 0.000 He(22)/0.70/ Ar(21)/0.70/ CH3OH(36)/3.00/ LOW/ 1.400e+30 -3.860 3.320 / TROE/ 7.820e-01 208 2.66e+03 6.1e+03 /
216. H(18) + C2H3(39) ⇔ H2(4) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.60
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -67.34
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H2(33); H(18), H2(4); H(18)+C2H3(39)=H2(4)+C2H2(33) 1.210000e+12 0.000 0.000
217. H(18) + C2H3(39) ⇔ H2(4) + H2CC(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.69
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -25.02
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), H2CC(34); H(18), H2(4); H(18)+C2H3(39)=H2(4)+H2CC(34) 4.893000e+13 0.000 0.000
218. O(19) + C2H3(39) ⇔ H(18) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.17
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -87.40
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), CH2CO(38); O(19), H(18); O(19)+C2H3(39)=H(18)+CH2CO(38) 3.010000e+13 0.000 0.000
219. OH(20) + C2H3(39) ⇔ H2O(10) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.16
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -81.10
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H2(33); OH(20), H2O(10); OH(20)+C2H3(39)=H2O(10)+C2H2(33) 2.100000e+13 0.000 0.000
220. OH(20) + C2H3(39) ⇔ HCO(25) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.72
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -34.39
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), HCO(25); OH(20), CH3(29); OH(20)+C2H3(39)=HCO(25)+CH3(29) 6.000000e+12 0.000 0.000
221. OH(20) + C2H3(39) ⇔ H(18) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.06
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -27.48
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), CH3CO(44); OH(20), H(18); OH(20)+C2H3(39)=H(18)+CH3CO(44) 3.000000e+12 0.000 0.000
222. O2(3) + C2H3(39) ⇔ HCO(25) + CH2O(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.4
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.31
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -87.18
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), CH2O(30); O2(3), HCO(25); O2(3)+C2H3(39)=HCO(25)+CH2O(30) 3.936000e+15 -0.959 0.580
223. O2(3) + C2H3(39) ⇔ O(19) + CH2CHO(45) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.3
Arrhenius(A=(1.849e+09,'cm^3/(mol*s)'), n=0.923, Ea=(226,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -5.68
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), CH2CHO(45); O2(3), O(19); O2(3)+C2H3(39)=O(19)+CH2CHO(45) 1.849000e+09 0.923 0.226
224. O2(3) + C2H3(39) ⇔ HO2(23) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.5+5.0+5.4
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(186,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.65
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = -12.94
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H2(33); O2(3), HO2(23); O2(3)+C2H3(39)=HO2(23)+C2H2(33) 4.400000e+01 2.950 0.186
225. CH3(29) + C2H3(39) ⇔ CH4(2) + C2H2(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.1+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-765,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.46
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -66.47
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(39), C2H2(33); CH3(29), CH4(2); CH3(29)+C2H3(39)=CH4(2)+C2H2(33) 9.000000e+12 0.000 -0.765
226. CH2CHO(45) ⇔ H(18) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.4+3.5+5.9+6.9
log10(k(10 bar)/[mole,m,s]) -5.2+4.3+6.8+7.9
Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.44e+29,'cm^3/(mol*s)'), n=-3.79, Ea=(43577,'cal/mol'), T0=(1,'K')), alpha=0.796, T3=(100,'K'), T1=(50000,'K'), T2=(34204,'K'), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 36.00
S298 (cal/mol*K) = 23.20
G298 (kcal/mol) = 29.08
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), H(18); CH2CHO(45), CH2CO(38); CH2CHO(45)(+M)=H(18)+CH2CO(38)(+M) 1.430e+15 -0.150 45.606 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 2.440e+29 -3.790 43.577 / TROE/ 7.960e-01 100 5e+04 3.42e+04 /
227. CH2CHO(45) ⇔ CO(13) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.9+6.1+6.9
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.7+7.6
Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40326,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.34e+27,'cm^3/(mol*s)'), n=-3.18, Ea=(33445,'cal/mol'), T0=(1,'K')), alpha=0.211, T3=(199,'K'), T1=(2032,'K'), T2=(111702,'K'), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = 31.83
G298 (kcal/mol) = -5.07
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CO(13); CH2CHO(45), CH3(29); CH2CHO(45)(+M)=CO(13)+CH3(29)(+M) 2.930e+12 0.290 40.326 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 2.340e+27 -3.180 33.445 / TROE/ 2.110e-01 199 2.03e+03 1.12e+05 /
228. H(18) + CH2CHO(45) ⇔ HCO(25) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.36
S298 (cal/mol*K) = 9.42
G298 (kcal/mol) = -14.17
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), HCO(25); H(18), CH3(29); H(18)+CH2CHO(45)=HCO(25)+CH3(29) 2.200000e+13 0.000 0.000
229. H(18) + CH2CHO(45) ⇔ H2(4) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.21
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -68.09
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CH2CO(38); H(18), H2(4); H(18)+CH2CHO(45)=H2(4)+CH2CO(38) 1.100000e+13 0.000 0.000
230. H(18) + CH2CHO(45) ⇔ H(18) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -7.26
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CH3CO(44); H(18), H(18); H(18)+CH2CHO(45)=H(18)+CH3CO(44) 2.200000e+13 0.000 0.000
231. O(19) + CH2CHO(45) ⇔ H(18) + CO2(11) + CH2(T)(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 24.78
G298 (kcal/mol) = -19.64
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CO2(11); O(19), H(18); O(19), CH2(T)(28); O(19)+CH2CHO(45)=H(18)+CO2(11)+CH2(T)(28) 1.580000e+14 0.000 0.000
232. OH(20) + CH2CHO(45) ⇔ H2O(10) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.77
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -81.84
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CH2CO(38); OH(20), H2O(10); OH(20)+CH2CHO(45)=H2O(10)+CH2CO(38) 1.200000e+13 0.000 0.000
233. OH(20) + CH2CHO(45) ⇔ HCO(25) + CH2OH(43) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.11
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -8.47
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CH2OH(43); OH(20), HCO(25); OH(20)+CH2CHO(45)=HCO(25)+CH2OH(43) 3.010000e+13 0.000 0.000
234. O2(3) + CH2CHO(45) ⇔ OH(20) + CO(13) + CH2O(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.17
S298 (cal/mol*K) = 32.51
G298 (kcal/mol) = -57.86
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(45), CH2O(30); O2(3), OH(20); O2(3), CO(13); O2(3)+CH2CHO(45)=OH(20)+CO(13)+CH2O(30) 2.300000e+10 0.000 0.000
235. CH3CO(44) ⇔ CO(13) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+7.6+8.3+8.6
log10(k(10 bar)/[mole,m,s]) +5.5+8.5+9.3+9.6
Troe(arrheniusHigh=Arrhenius(A=(1.07e+12,'s^-1'), n=0.63, Ea=(16895,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.65e+18,'cm^3/(mol*s)'), n=-0.97, Ea=(14585,'cal/mol'), T0=(1,'K')), alpha=0.36, T3=(122,'K'), T1=(50000,'K'), T2=(16935,'K'), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.94
G298 (kcal/mol) = 2.19
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CO(13); CH3CO(44), CH3(29); CH3CO(44)(+M)=CO(13)+CH3(29)(+M) 1.070e+12 0.630 16.895 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 5.650e+18 -0.970 14.585 / TROE/ 3.600e-01 122 5e+04 1.69e+04 /
236. H(18) + CH3CO(44) ⇔ CH3CHO(46) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+6.7+5.4+4.4
log10(k(10 bar)/[mole,m,s]) +7.9+7.4+6.4+5.4
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -28.17
G298 (kcal/mol) = -81.03
! Library reaction: FFCM1(-) ! Flux pairs: H(18), CH3CHO(46); CH3CO(44), CH3CHO(46); H(18)+CH3CO(44)(+M)=CH3CHO(46)(+M) 9.600e+13 0.000 0.000 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 3.850e+44 -8.569 5.500 / TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
237. H(18) + CH3CO(44) ⇔ HCO(25) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.66
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = -6.91
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), HCO(25); H(18), CH3(29); H(18)+CH3CO(44)=HCO(25)+CH3(29) 9.600000e+13 0.000 0.000
238. O(19) + CH3CO(44) ⇔ OH(20) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.11
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -59.92
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CH2CO(38); O(19), OH(20); O(19)+CH3CO(44)=OH(20)+CH2CO(38) 5.270000e+13 0.000 0.000
239. O(19) + CH3CO(44) ⇔ CO2(11) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.07
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -114.67
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CO2(11); O(19), CH3(29); O(19)+CH3CO(44)=CO2(11)+CH3(29) 1.580000e+14 0.000 0.000
240. OH(20) + CH3CO(44) ⇔ H2O(10) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.07
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -74.58
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CH2CO(38); OH(20), H2O(10); OH(20)+CH3CO(44)=H2O(10)+CH2CO(38) 1.200000e+13 0.000 0.000
241. OH(20) + CH3CO(44) ⇔ OH(20) + CO(13) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = 29.94
G298 (kcal/mol) = 2.19
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CO(13); OH(20), OH(20); OH(20), CH3(29); OH(20)+CH3CO(44)=OH(20)+CO(13)+CH3(29) 3.000000e+13 0.000 0.000
242. HO2(23) + CH3CO(44) ⇔ OH(20) + CO2(11) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.49
S298 (cal/mol*K) = 23.09
G298 (kcal/mol) = -57.37
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CO2(11); HO2(23), OH(20); HO2(23), CH3(29); HO2(23)+CH3CO(44)=OH(20)+CO2(11)+CH3(29) 3.000000e+13 0.000 0.000
243. O2(3) + CH3CO(44) ⇔ HO2(23) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -0.45
G298 (kcal/mol) = -6.42
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CH2CO(38); O2(3), HO2(23); O2(3)+CH3CO(44)=HO2(23)+CH2CO(38) 2.300000e+10 0.000 0.000
244. CH3(29) + CH3CO(44) ⇔ CH4(2) + CH2CO(38) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.37
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -59.95
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(44), CH2CO(38); CH3(29), CH4(2); CH3(29)+CH3CO(44)=CH4(2)+CH2CO(38) 6.080000e+12 0.000 0.000
245. CH3CHO(46) ⇔ CO(13) + CH4(2) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.7-2.4+3.2+5.3
log10(k(10 bar)/[mole,m,s]) -20.7-2.4+3.6+6.1
Lindemann(arrheniusHigh=Arrhenius(A=(5.44e+21,'s^-1'), n=-1.74, Ea=(86364,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95922,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""")
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 28.69
G298 (kcal/mol) = -13.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CO(13); CH3CHO(46), CH4(2); ! Warning: SRI parameters from chemkin file ignored on import. CH3CHO(46)(+M)=CO(13)+CH4(2)(+M) 5.440e+21 -1.740 86.364 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 2.290e+58 -11.300 95.922 /
246. CH3CHO(46) ⇔ HCO(25) + CH3(29) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-1.8+3.8+5.9
log10(k(10 bar)/[mole,m,s]) -20.1-1.8+4.2+6.7
Lindemann(arrheniusHigh=Arrhenius(A=(2.18e+22,'s^-1'), n=-1.74, Ea=(86364,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.15e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95922,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0}, comment="""Warning: SRI parameters from chemkin file ignored on import.""")
H298 (kcal/mol) = 84.76
S298 (cal/mol*K) = 35.70
G298 (kcal/mol) = 74.12
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), HCO(25); CH3CHO(46), CH3(29); ! Warning: SRI parameters from chemkin file ignored on import. CH3CHO(46)(+M)=HCO(25)+CH3(29)(+M) 2.180e+22 -1.740 86.364 CH3OH(36)/3.00/ C2H2(33)/3.00/ LOW/ 9.150e+58 -11.300 95.922 /
247. H(18) + CH3CHO(46) ⇔ H2(4) + CH2CHO(45) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -8.89
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH2CHO(45); H(18), H2(4); H(18)+CH3CHO(46)=H2(4)+CH2CHO(45) 2.050000e+09 1.160 2.405
248. H(18) + CH3CHO(46) ⇔ H2(4) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -16.15
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); H(18), H2(4); H(18)+CH3CHO(46)=H2(4)+CH3CO(44) 2.050000e+09 1.160 2.405
249. O(19) + CH3CHO(46) ⇔ OH(20) + CH2CHO(45) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.69
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -7.98
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH2CHO(45); O(19), OH(20); O(19)+CH3CHO(46)=OH(20)+CH2CHO(45) 2.920000e+12 0.000 1.808
250. O(19) + CH3CHO(46) ⇔ OH(20) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.39
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -15.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); O(19), OH(20); O(19)+CH3CHO(46)=OH(20)+CH3CO(44) 2.920000e+12 0.000 1.808
251. OH(20) + CH3CHO(46) ⇔ H2O(10) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+7.1
Arrhenius(A=(2.69e+08,'cm^3/(mol*s)'), n=1.35, Ea=(-1574,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -29.90
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); OH(20), H2O(10); OH(20)+CH3CHO(46)=H2O(10)+CH3CO(44) 2.690000e+08 1.350 -1.574
252. O2(3) + CH3CHO(46) ⇔ HO2(23) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.6+1.5+3.2
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 40.17
S298 (cal/mol*K) = 6.41
G298 (kcal/mol) = 38.26
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); O2(3), HO2(23); O2(3)+CH3CHO(46)=HO2(23)+CH3CO(44) 1.200000e+05 2.500 37.560
253. HO2(23) + CH3CHO(46) ⇔ H2O2(24) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.89
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 1.29
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); HO2(23), H2O2(24); HO2(23)+CH3CHO(46)=H2O2(24)+CH3CO(44) 4.100000e+04 2.500 10.200
254. CH3(29) + CH3CHO(46) ⇔ CH4(2) + CH3CO(44) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.5+5.2+5.6
Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.65
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = -15.27
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(46), CH3CO(44); CH3(29), CH4(2); CH3(29)+CH3CHO(46)=CH4(2)+CH3CO(44) 2.720000e+06 1.770 5.920
255. C2H4(40) ⇔ H2(4) + H2CC(34) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.5-3.6+1.6+3.9
log10(k(10 bar)/[mole,m,s]) -22.5-3.4+2.4+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87060,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67816,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 86.17
S298 (cal/mol*K) = 32.05
G298 (kcal/mol) = 76.62
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), H2(4); C2H4(40), H2CC(34); C2H4(40)(+M)=H2(4)+H2CC(34)(+M) 3.985e+15 0.000 87.060 Ar(21)/0.70/ He(22)/0.70/ CH3OH(36)/3.00/ LOW/ 3.710e+16 0.000 67.816 /
257. H(18) + C2H4(40) ⇔ H2(4) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.7+6.2+7.1
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11270,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = 4.47
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), C2H3(39); H(18), H2(4); H(18)+C2H4(40)=H2(4)+C2H3(39) 2.201000e+02 3.620 11.270
259. O(19) + C2H4(40) ⇔ H(18) + CH2CHO(45) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.3+6.5
Arrhenius(A=(3.7e+09,'cm^3/(mol*s)'), n=0.907, Ea=(839,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.31
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = -14.85
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), CH2CHO(45); O(19), H(18); O(19)+C2H4(40)=H(18)+CH2CHO(45) 3.700000e+09 0.907 0.839
261. OH(20) + C2H4(40) ⇔ H2O(10) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.2
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2216,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 4.66
G298 (kcal/mol) = -9.29
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), C2H3(39); OH(20), H2O(10); OH(20)+C2H4(40)=H2O(10)+C2H3(39) 2.144000e+04 2.745 2.216
263. OH(20) + C2H4(40) ⇔ H(18) + CH3CHO(46) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.7+6.2
MultiArrhenius(arrhenius=[Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1723,'cal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5256,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -8.62
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -6.87
! Library reaction: FFCM1(-) OH(20)+C2H4(40)=H(18)+CH3CHO(46) 2.380000e-02 3.910 1.723 DUPLICATE ! Library reaction: FFCM1(-) OH(20)+C2H4(40)=H(18)+CH3CHO(46) 3.190000e+05 2.190 5.256 DUPLICATE
264. CH3(29) + C2H4(40) ⇔ CH4(2) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.8+4.3+5.1
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 5.34
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), C2H3(39); CH3(29), CH4(2); CH3(29)+C2H4(40)=CH4(2)+C2H3(39) 6.020000e+07 1.560 16.630
265. O2(3) + C2H4(40) ⇔ HO2(23) + C2H3(39) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-5.3-0.9+1.3
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 61.61
S298 (cal/mol*K) = 9.19
G298 (kcal/mol) = 58.87
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(40), C2H3(39); O2(3), HO2(23); O2(3)+C2H4(40)=HO2(23)+C2H3(39) 7.100000e+13 0.000 60.010
269. O(19) + C2H5(42) ⇔ H(18) + CH3CHO(46) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.91
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -73.75
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(42), CH3CHO(46); O(19), H(18); O(19)+C2H5(42)=H(18)+CH3CHO(46) 5.890000e+13 0.000 0.000
274. CH3OH(36) + C2H5(42) ⇔ CH2OH(43) + C2H6(41) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -3.56
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(42), C2H6(41); CH3OH(36), CH2OH(43); CH3OH(36)+C2H5(42)=CH2OH(43)+C2H6(41) 3.200000e+01 3.200 7.175
278. CH(27) + C2H6(41) ⇔ CH3(29) + C2H4(40) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-262,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.74
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -74.84
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(41), C2H4(40); CH(27), CH3(29); CH(27)+C2H6(41)=CH3(29)+C2H4(40) 1.077000e+14 0.000 -0.262
282. HO2(23) + C2H6(41) ⇔ H2O2(24) + C2H5(42) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.9+4.5+5.5
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.58
S298 (cal/mol*K) = 5.59
G298 (kcal/mol) = 11.91
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(41), C2H5(42); HO2(23), H2O2(24); HO2(23)+C2H6(41)=H2O2(24)+C2H5(42) 1.100000e+05 2.500 16.850
285. X(1) + X(1) + O2(3) ⇔ OX(48) + OX(48) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(176.413,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 176.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.16
S298 (cal/mol*K) = -39.92
G298 (kcal/mol) = 56.06
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: O2(3), OX(48); O2(3), OX(48); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 176.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+O2(3)=OX(48)+OX(48) 1.600e-02 0.000 42.164 STICK
288. OX(6) + CH4X(47) ⇔ HX(5) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+3.1+5.9+7.4
SurfaceArrhenius(A=(4.97322e+06,'m^3/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.47
S298 (cal/mol*K) = -23.64
G298 (kcal/mol) = 12.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OX(6)+CH4X(47)=HX(5)+CH3OX(49) 4.973220e+12 1.381 35.330
291. X(1) + CH3OX(49) ⇔ OX(6) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+10.0+10.8+11.2
SurfaceArrhenius(A=(2.57e+12,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.66
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = -10.93
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(49), CH3X(7); CH3OX(49), OX(6); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(49)=OX(6)+CH3X(7) 2.570000e+16 0.000 10.838
296. CH2X(16) + CH4X(47) ⇔ HX(5) + C2H5X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.49
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = -3.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(16)+CH4X(47)=HX(5)+C2H5X(50) 1.220703e+15 0.937 44.539
297. X(1) + C2H5X(50) ⇔ CH2X(16) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.30
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 4.60
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5X(50), CH3X(7); C2H5X(50), CH2X(16); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H5X(50)=CH2X(16)+CH3X(7) 7.359755e+22 -0.106 6.489
301. CHX(17) + CH4X(47) ⇔ HX(5) + C2H4X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = -26.62
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(17)+CH4X(47)=HX(5)+C2H4X(51) 1.220703e+15 0.937 44.539
302. X(1) + C2H4X(51) ⇔ CHX(17) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -12.15
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(51), CH3X(7); C2H4X(51), CHX(17); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H4X(51)=CHX(17)+CH3X(7) 7.359755e+22 -0.106 6.489
310. X(1) + X(1) + CH3OH(36) ⇔ HOX(8) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.16
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 6.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(36), CH3X(7); CH3OH(36), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(36)=HOX(8)+CH3X(7) 8.000e-03 0.000 0.000 STICK
312. X(1) + CH3OX(54) ⇔ HOX(8) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+13.6+15.6+16.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(112.668,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 26.93
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 27.80
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(54), HOX(8); CH3OX(54), CH2X(16); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(54)=HOX(8)+CH2X(16) 1.460000e+24 -0.213 26.928
315. X(1) + X(1) + H2O2(24) ⇔ HOX(8) + HOX(8) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -47.13
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -35.69
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(24), HOX(8); H2O2(24), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(24)=HOX(8)+HOX(8) 1.600e-02 0.000 0.000 STICK
316. OCX(14) + CH4X(47) ⇔ CHOX(57) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.82
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OCX(14)+CH4X(47)=CHOX(57)+CH3X(7) 1.220703e+15 0.937 44.539
317. OCX(14) + CH4X(47) ⇔ HX(5) + C2H3OX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.47
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = 39.00
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OCX(14)+CH4X(47)=HX(5)+C2H3OX(58) 1.220703e+15 0.937 44.539
318. CHOX(57) + CH2X(16) ⇔ OCX(14) + CH3X(7) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+14.7+14.9+15.0
SurfaceArrhenius(A=(1.17898e+15,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(57), CH3X(7); CH2X(16), OCX(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX(57)+CH2X(16)=OCX(14)+CH3X(7) 1.178983e+19 0.051 2.271
319. X(1) + C2H3OX(58) ⇔ OCX(14) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.66
S298 (cal/mol*K) = -4.20
G298 (kcal/mol) = -37.41
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(58), CH3X(7); C2H3OX(58), OCX(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H3OX(58)=OCX(14)+CH3X(7) 7.359755e+22 -0.106 6.489
320. OCX(14) + CH3X(7) ⇔ X(1) + C2H3OX(59) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-11.9-3.6+0.6
SurfaceArrhenius(A=(1.118e+13,'m^2/(mol*s)'), n=0, Ea=(477.528,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 132.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(7), C2H3OX(59); OCX(14), C2H3OX(59); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(14)+CH3X(7)=X(1)+C2H3OX(59) 1.118000e+17 0.000 114.132
321. HX(5) + OCX(14) ⇔ X(1) + CHOX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+6.8+8.9+9.9
SurfaceArrhenius(A=(9.24e+12,'m^2/(mol*s)'), n=0, Ea=(28.2389,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 26 OCX_3 + HX_5 <=> CXHO_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation Ea raised from 95.5 to 118.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = 6.55
G298 (kcal/mol) = 26.05
! Template reaction: Surface_Dissociation ! Flux pairs: HX(5), CHOX(57); OCX(14), CHOX(57); ! Matched reaction 26 OCX_3 + HX_5 <=> CXHO_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! Ea raised from 95.5 to 118.2 kJ/mol to match endothermicity of reaction. HX(5)+OCX(14)=X(1)+CHOX(57) 9.240000e+16 0.000 28.239
323. CHX(17) + CHOX(57) ⇔ OCX(14) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+14.9+15.2+15.4
SurfaceArrhenius(A=(6.63325e+15,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -5.85
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(57), CH2X(16); CHX(17), OCX(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(17)+CHOX(57)=OCX(14)+CH2X(16) 6.633250e+19 0.051 5.067
324. CX(15) + CHOX(57) ⇔ OCX(14) + CHX(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+11.6+12.6+13.1
SurfaceArrhenius(A=(1.55885e+15,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.53
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -30.51
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(57), CHX(17); CX(15), OCX(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+CHOX(57)=OCX(14)+CHX(17) 1.558846e+19 -0.156 14.209
325. OX(6) + CHOX(57) ⇔ HOX(8) + OCX(14) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 39 O* + HCO* <=> OH* + CO* in Surface_Abstraction/training This reaction matched rate rule [C=*;*OH] family: Surface_Abstraction""")
H298 (kcal/mol) = -16.29
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(57), HOX(8); OX(6), OCX(14); ! Matched reaction 39 O* + HCO* <=> OH* + CO* in Surface_Abstraction/training ! This reaction matched rate rule [C=*;*OH] ! family: Surface_Abstraction OX(6)+CHOX(57)=HOX(8)+OCX(14) 1.000000e+17 0.000 0.000
329. H2O(10) + CO(13) ⇔ CH2O2(63) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.2-2.6-0.2
Arrhenius(A=(0.254,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -6.34
S298 (cal/mol*K) = -32.74
G298 (kcal/mol) = 3.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: H2O(10), CH2O2(63); CO(13), CH2O2(63); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO H2O(10)+CO(13)=CH2O2(63) 2.540000e-01 3.700 53.360
333. H2OX(9) + CH2X(16) ⇔ HX(5) + CH3OX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.60
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -13.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CH2X(16)=HX(5)+CH3OX(54) 6.103515e+14 0.937 44.539
338. HOX(8) + CHOX(57) ⇔ H2OX(9) + OCX(14) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+11.5+12.0+12.2
SurfaceArrhenius(A=(9.597e+12,'m^2/(mol*s)'), n=0, Ea=(6.91816,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 40 OH_2* + HCO* <=> H2O* + CO* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-R;*=C=R] family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.34
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 40 OH_2* + HCO* <=> H2O* + CO* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-R;*=C=R] ! family: Surface_Abstraction_vdW HOX(8)+CHOX(57)=H2OX(9)+OCX(14) 9.597000e+16 0.000 6.918
342. CHOX(56) + CH4X(47) ⇔ HX(5) + C2H4OX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8-2.3+2.6+5.1
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(272.152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 65.05
S298 (cal/mol*K) = -21.29
G298 (kcal/mol) = 71.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX(56)+CH4X(47)=HX(5)+C2H4OX(65) 1.220703e+15 0.937 65.046
344. X(1) + C2H4OX(65) ⇔ CHOX(56) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -70.23
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = -69.80
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(65), CH3X(7); C2H4OX(65), CHOX(56); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H4OX(65)=CHOX(56)+CH3X(7) 7.359755e+22 -0.106 6.489
346. CX(15) + CH3OX(54) ⇔ CHOX(56) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = -3.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(54), CHOX(56); CX(15), CH2X(16); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(15)+CH3OX(54)=CHOX(56)+CH2X(16) 2.430000e+21 -0.312 28.418
351. X(1) + CH2O2X(66) ⇔ HOX(8) + CHOX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.28
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -33.26
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X(66), HOX(8); CH2O2X(66), CHOX(56); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CH2O2X(66)=HOX(8)+CHOX(56) 2.920000e+24 -0.213 12.978
354. H2OX(9) + CHOX(56) ⇔ HX(5) + CH2O2X(66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 43.61
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 47.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CHOX(56)=HX(5)+CH2O2X(66) 6.103515e+14 0.937 44.539
355. CX(15) + CH2O2X(66) ⇔ CHOX(56) + CHOX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -64.18
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(66), CHOX(56); CX(15), CHOX(56); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+CH2O2X(66)=CHOX(56)+CHOX(56) 4.860000e+21 -0.312 28.418
356. CO2X(12) + CH4X(47) ⇔ CHO2X(67) + CH3X(7) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+4.7+6.7+7.7
SurfaceArrhenius(A=(1.62909e+06,'m^3/(mol*s)'), n=1.2674, Ea=(102.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.03
S298 (cal/mol*K) = -27.24
G298 (kcal/mol) = 27.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2X(12)+CH4X(47)=CHO2X(67)+CH3X(7) 1.629088e+12 1.267 24.522
358. CO2X(12) + CH4X(47) ⇔ HX(5) + SX(68) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+4.7+6.7+7.7
SurfaceArrhenius(A=(1.62909e+06,'m^3/(mol*s)'), n=1.2674, Ea=(102.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 17.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2X(12)+CH4X(47)=HX(5)+SX(68) 1.629088e+12 1.267 24.522
359. CO2X(12) + CH4X(47) ⇔ HX(5) + SX(69) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+4.7+6.7+7.7
SurfaceArrhenius(A=(1.62909e+06,'m^3/(mol*s)'), n=1.2674, Ea=(102.598,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.97
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = 22.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2X(12)+CH4X(47)=HX(5)+SX(69) 1.629088e+12 1.267 24.522
360. CO2X(12) + CH3X(7) ⇔ X(1) + SX(68) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+9.2+10.6+11.4
SurfaceArrhenius(A=(3.658e+13,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.01
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 15.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(7), SX(68); CO2X(12), SX(68); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(12)+CH3X(7)=X(1)+SX(68) 3.658000e+17 0.000 20.063
361. CO2X(12) + CH3X(7) ⇔ X(1) + SX(69) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+3.2+6.3+7.9
SurfaceArrhenius(A=(2.80552e+14,'m^3/(mol*s)'), n=-0.547808, Ea=(183.085,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.16
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 20.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(7), SX(69); CO2X(12), SX(69); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(12)+CH3X(7)=X(1)+SX(69) 2.805517e+20 -0.548 43.758
362. HX(5) + CO2X(12) ⇔ X(1) + CHO2X(67) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.2+10.0+10.9
SurfaceArrhenius(A=(3.658e+13,'m^2/(mol*s)'), n=0, Ea=(24.3788,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 17 CO2* + H* <=> HCOO* + Cu5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C=O;H*] family: Surface_Addition_Single_vdW Ea raised from 83.9 to 102.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.21
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = 25.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(5), CHO2X(67); CO2X(12), CHO2X(67); ! Matched reaction 17 CO2* + H* <=> HCOO* + Cu5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C=O;H*] ! family: Surface_Addition_Single_vdW ! Ea raised from 83.9 to 102.0 kJ/mol to match endothermicity of reaction. HX(5)+CO2X(12)=X(1)+CHO2X(67) 3.658000e+17 0.000 24.379
364. HOX(8) + CO2X(12) ⇔ X(1) + CHO3X(70) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+6.4+7.8+8.5
SurfaceArrhenius(A=(1.04931e+12,'m^3/(mol*s)'), n=-0.42581, Ea=(82.5593,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(8), CHO3X(70); CO2X(12), CHO3X(70); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HOX(8)+CO2X(12)=X(1)+CHO3X(70) 1.049309e+18 -0.426 19.732
365. HOX(8) + CO2X(12) ⇔ X(1) + CHO3X(71) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.2-0.8+3.6+5.8
SurfaceArrhenius(A=(2.80552e+14,'m^3/(mol*s)'), n=-0.547808, Ea=(260.357,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 260.0 to 260.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.14
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 63.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(8), CHO3X(71); CO2X(12), CHO3X(71); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 260.0 to 260.4 kJ/mol to match endothermicity of reaction. HOX(8)+CO2X(12)=X(1)+CHO3X(71) 2.805517e+20 -0.548 62.227
366. H2OX(9) + CO2X(12) ⇔ HOX(8) + CHO2X(67) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+2.2+4.9+6.3
SurfaceArrhenius(A=(814544,'m^3/(mol*s)'), n=1.2674, Ea=(144.529,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 34.54
S298 (cal/mol*K) = -17.31
G298 (kcal/mol) = 39.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2OX(9)+CO2X(12)=HOX(8)+CHO2X(67) 8.145442e+11 1.267 34.543
368. H2OX(9) + CO2X(12) ⇔ HX(5) + CHO3X(70) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+4.4+6.4+7.4
SurfaceArrhenius(A=(814544,'m^3/(mol*s)'), n=1.2674, Ea=(102.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.00
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 17.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2OX(9)+CO2X(12)=HX(5)+CHO3X(70) 8.145442e+11 1.267 24.522
369. H2OX(9) + CO2X(12) ⇔ HX(5) + CHO3X(71) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-6.1-0.6+2.2
SurfaceArrhenius(A=(814544,'m^3/(mol*s)'), n=1.2674, Ea=(303.227,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 72.47
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 77.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2OX(9)+CO2X(12)=HX(5)+CHO3X(71) 8.145442e+11 1.267 72.473
370. CO2(11) + CH4(2) ⇔ C2H4O2(72) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(2), C2H4O2(72); CO2(11), C2H4O2(72); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(11)+CH4(2)=C2H4O2(72) 3.624000e+04 2.830 79.200
371. CO2(11) + CH4(2) ⇔ C2H4O2(73) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(2), C2H4O2(73); CO2(11), C2H4O2(73); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(11)+CH4(2)=C2H4O2(73) 3.624000e+04 2.830 79.200
372. HOCO(74) + CH3(29) ⇔ CO2(11) + CH4(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(29), CH4(2); HOCO(74), CO2(11); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(74)+CH3(29)=CO2(11)+CH4(2) 1.692576e+13 -0.250 0.000
373. CHO2(75) + CH3(29) ⇔ CO2(11) + CH4(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(75)+CH3(29)=CO2(11)+CH4(2) 3.397145e+12 -0.157 1.146
374. O2(3) + CO2(11) ⇔ CO4(76) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-13.5-6.0-2.3
Arrhenius(A=(46.7986,'m^3/(mol*s)'), n=2.021, Ea=(405.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 401.1 to 405.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.86
S298 (cal/mol*K) = -24.92
G298 (kcal/mol) = 103.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CO4(76); CO2(11), CO4(76); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O2b] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 401.1 to 405.7 kJ/mol to match endothermicity of reaction. O2(3)+CO2(11)=CO4(76) 4.679864e+07 2.021 96.961
375. O2(3) + CO2(11) ⇔ CO4(77) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-6.4-2.0+0.3
Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(222.007,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 217.3 to 222.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.94
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = 60.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CO4(77); CO2(11), CO4(77); ! Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 217.3 to 222.0 kJ/mol to match endothermicity of reaction. O2(3)+CO2(11)=CO4(77) 1.674057e+02 2.988 53.061
376. CO2(11) + CH3X(7) ⇔ SX(68) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(83.4007,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 81.5 to 83.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.48
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = 28.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), SX(68); CH3X(7), SX(68); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 81.5 to 83.4 kJ/mol to match endothermicity of reaction. CO2(11)+CH3X(7)=SX(68) 1.000e-01 0.000 19.933 STICK
377. CO2(11) + CH3X(7) ⇔ SX(69) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(108.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.2 to 108.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.63
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = 33.94
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), SX(69); CH3X(7), SX(69); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.2 to 108.9 kJ/mol to match endothermicity of reaction. CO2(11)+CH3X(7)=SX(69) 1.000e-01 0.000 26.025 STICK
378. HX(5) + CO2(11) ⇔ CHO2X(67) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(128.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 128.4 to 128.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.68
S298 (cal/mol*K) = -27.04
G298 (kcal/mol) = 38.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), CHO2X(67); HX(5), CHO2X(67); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 128.4 to 128.4 kJ/mol to match endothermicity of reaction. HX(5)+CO2(11)=CHO2X(67) 1.000e-01 0.000 30.699 STICK
380. HOX(8) + CO2(11) ⇔ CHO3X(70) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), CHO3X(70); HOX(8), CHO3X(70); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+CO2(11)=CHO3X(70) 1.000e-01 0.000 17.462 STICK
381. HOX(8) + CO2(11) ⇔ CHO3X(71) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(287.077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.61
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 76.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), CHO3X(71); HOX(8), CHO3X(71); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+CO2(11)=CHO3X(71) 1.000e-01 0.000 68.613 STICK
382. OH(20) + HOCO(74) ⇔ H2O(10) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(20), H2O(10); HOCO(74), CO2(11); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(20)+HOCO(74)=H2O(10)+CO2(11) 7.605261e+09 1.000 -0.595
383. OH(20) + CHO2(75) ⇔ H2O(10) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(20)+CHO2(75)=H2O(10)+CO2(11) 7.868228e+10 0.667 0.603
384. H2(4) + CO2(11) ⇔ CH2O2(63) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.8-9.3-3.7-0.8
Arrhenius(A=(1.51e+09,'cm^3/(mol*s)'), n=1.23, Ea=(309.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 H2 + CO2 <=> CH2O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Od;H2] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 3.47
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = 10.25
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: H2(4), CH2O2(63); CO2(11), CH2O2(63); ! Matched reaction 1 H2 + CO2 <=> CH2O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Od;H2] ! family: 1,3_Insertion_CO2 H2(4)+CO2(11)=CH2O2(63) 1.510000e+09 1.230 73.900 DUPLICATE
385. H2(4) + CO2(11) ⇔ CH2O2(63) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.8-9.3-3.7-0.8
Arrhenius(A=(1.51e+09,'cm^3/(mol*s)'), n=1.23, Ea=(309.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 H2 + CO2 <=> CH2O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;H2] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 3.47
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = 10.25
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: H2(4), CH2O2(63); CO2(11), CH2O2(63); ! Matched reaction 1 H2 + CO2 <=> CH2O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;H2] ! family: 1,3_Insertion_CO2 H2(4)+CO2(11)=CH2O2(63) 1.510000e+09 1.230 73.900 DUPLICATE
386. H(18) + HOCO(74) ⇔ H2(4) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(18), H2(4); HOCO(74), CO2(11); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(18)+HOCO(74)=H2(4)+CO2(11) 9.797959e+10 0.750 0.190
387. H(18) + CHO2(75) ⇔ H2(4) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(18)+CHO2(75)=H2(4)+CO2(11) 1.157174e+11 0.550 0.023
388. H(18) + CO2(11) ⇔ HOCO(74) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 3.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(18), HOCO(74); CO2(11), HOCO(74); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(18)+CO2(11)=HOCO(74) 2.370000e+08 1.630 7.339
389. H(18) + CO2(11) ⇔ CHO2(75) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.2+6.2+6.8
Arrhenius(A=(127898,'m^3/(mol*s)'), n=0.922688, Ea=(51.973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 16.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(18), CHO2(75); CO2(11), CHO2(75); ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction. H(18)+CO2(11)=CHO2(75) 1.278980e+11 0.923 12.422
390. C2O4(78) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(78), CO2(11); C2O4(78), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(78)=CO2(11)+CO2(11) 5.000000e+12 0.000 0.000
391. C2O4(79) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(79), CO2(11); C2O4(79), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(79)=CO2(11)+CO2(11) 5.000000e+12 0.000 0.000
392. C2O4(80) ⇔ CO2(11) + CO2(11) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(80), CO2(11); C2O4(80), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(80)=CO2(11)+CO2(11) 5.000000e+12 0.000 0.000
393. HX(5) + CHOX(57) ⇔ X(1) + CH2OX(55) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.4+9.9+10.7
SurfaceArrhenius(A=(8.971e+12,'m^2/(mol*s)'), n=0, Ea=(20.9851,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 14.35
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 15.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX(57), CH2OX(55); HX(5), CH2OX(55); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta HX(5)+CHOX(57)=X(1)+CH2OX(55) 8.971000e+16 0.000 20.985
395. CH2OX(55) + CH4X(47) ⇔ CH3X(7) + CH3OX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -21.43
G298 (kcal/mol) = -2.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(55)+CH4X(47)=CH3X(7)+CH3OX(54) 1.220703e+15 0.937 44.539
396. CH2OX(55) + CH4X(47) ⇔ HX(5) + C2H5OX(81) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.66
S298 (cal/mol*K) = -24.05
G298 (kcal/mol) = 8.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(55)+CH4X(47)=HX(5)+C2H5OX(81) 1.220703e+15 0.937 44.539
397. CH2OX(55) + CH3X(7) ⇔ CH2X(16) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.7+15.2+15.4+15.5
SurfaceArrhenius(A=(3.53695e+15,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -4.62
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(7), CH3OX(54); CH2OX(55), CH2X(16); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH2OX(55)+CH3X(7)=CH2X(16)+CH3OX(54) 3.536948e+19 0.051 2.271
398. X(1) + C2H5OX(81) ⇔ CH2OX(55) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.85
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -7.24
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5OX(81), CH3X(7); C2H5OX(81), CH2OX(55); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H5OX(81)=CH2OX(55)+CH3X(7) 7.359755e+22 -0.106 6.489
399. HX(5) + CH2OX(55) ⇔ X(1) + CH3OX(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+0.7+4.6+6.6
SurfaceArrhenius(A=(3.698e+12,'m^2/(mol*s)'), n=0, Ea=(54.4229,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 31 HCOH* + HX_5 <=> CH2OH* + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = -3.37
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -3.75
! Template reaction: Surface_Dissociation ! Flux pairs: HX(5), CH3OX(54); CH2OX(55), CH3OX(54); ! Matched reaction 31 HCOH* + HX_5 <=> CH2OH* + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation HX(5)+CH2OX(55)=X(1)+CH3OX(54) 3.698000e+16 0.000 54.423
400. CH2X(16) + CH2OX(55) ⇔ CHX(17) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -23.96
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(55), CH3OX(54); CH2X(16), CHX(17); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(16)+CH2OX(55)=CHX(17)+CH3OX(54) 1.390000e+21 0.101 4.541 DUPLICATE
401. CH2X(16) + CH2OX(55) ⇔ CHX(17) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -23.96
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(16), CH3OX(54); CH2OX(55), CHX(17); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(16)+CH2OX(55)=CHX(17)+CH3OX(54) 2.780000e+21 0.101 4.541 DUPLICATE
402. CX(15) + CH3OX(54) ⇔ CHX(17) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+11.9+12.9+13.4
SurfaceArrhenius(A=(3.11769e+15,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.16
S298 (cal/mol*K) = -1.54
G298 (kcal/mol) = -0.70
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(54), CHX(17); CX(15), CH2OX(55); ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+CH3OX(54)=CHX(17)+CH2OX(55) 3.117691e+19 -0.156 14.209
405. OX(6) + CH3OX(54) ⇔ HOX(8) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.1+11.1+11.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(61.944,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Ea raised from 0.0 to 61.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = 14.16
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(54), HOX(8); OX(6), CH2OX(55); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 61.9 kJ/mol to match endothermicity of reaction. OX(6)+CH3OX(54)=HOX(8)+CH2OX(55) 2.000000e+17 0.000 14.805
406. X(1) + CH3O2X(82) ⇔ HOX(8) + CH2OX(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.25
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = 0.13
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2X(82), HOX(8); CH3O2X(82), CH2OX(55); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CH3O2X(82)=HOX(8)+CH2OX(55) 2.920000e+24 -0.213 12.978
408. CHOX(57) + CHOX(56) ⇔ OCX(14) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+14.9+15.2+15.4
SurfaceArrhenius(A=(6.63325e+15,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -3.42
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(57), CH2OX(55); CHOX(56), OCX(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX(57)+CHOX(56)=OCX(14)+CH2OX(55) 6.633250e+19 0.051 5.067
409. H2OX(9) + CH2OX(55) ⇔ HOX(8) + CH3OX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.96
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = 10.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CH2OX(55)=HOX(8)+CH3OX(54) 6.103515e+14 0.937 44.539
410. H2OX(9) + CH2OX(55) ⇔ HX(5) + CH3O2X(82) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.58
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 14.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CH2OX(55)=HX(5)+CH3O2X(82) 6.103515e+14 0.937 44.539
411. CHX(17) + CH2O2X(66) ⇔ CHOX(56) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -37.10
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(66), CH2OX(55); CHX(17), CHOX(56); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(17)+CH2O2X(66)=CHOX(56)+CH2OX(55) 8.800000e+22 0.101 10.134
412. CX(15) + CH3O2X(82) ⇔ CHOX(56) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.27
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -30.80
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(82), CHOX(56); CX(15), CH2OX(55); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+CH3O2X(82)=CHOX(56)+CH2OX(55) 4.860000e+21 -0.312 28.418
413. CHX(17) + CH3O2X(82) ⇔ CH2OX(55) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -3.71
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(82), CH2OX(55); CHX(17), CH2OX(55); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(17)+CH3O2X(82)=CH2OX(55)+CH2OX(55) 8.800000e+22 0.101 10.134
414. CH2OX(55) + CH2OX(55) ⇔ CHOX(56) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.90
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -26.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(55), CH3OX(54); CH2OX(55), CHOX(56); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(55)+CH2OX(55)=CHOX(56)+CH3OX(54) 1.390000e+21 0.101 4.541
415. X(1) + X(1) + OH(20) ⇔ OX(48) + HX(5) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0.758788,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 0.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.44
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = 11.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OH(20), OX(48); OH(20), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 0.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OH(20)=OX(48)+HX(5) 1.600e-02 0.000 0.181 STICK
416. X(1) + OH(20) ⇔ OH(D)X(83) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), OH(D)X(83); OH(20), OH(D)X(83); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+OH(20)=OH(D)X(83) 1.000e-01 0.000 6.320 STICK
418. OH(20) + CO(13) ⇔ HOCO(74) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -26.35
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -17.14
! Template reaction: R_Addition_COm ! Flux pairs: OH(20), HOCO(74); CO(13), HOCO(74); ! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_COm OH(20)+CO(13)=HOCO(74) 3.410000e+07 0.000 3.000
419. O(19) + HOCO(74) ⇔ OH(20) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(172719,'m^3/(mol*s)'), n=0.75, Ea=(-0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.82
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -99.72
! Template reaction: Disproportionation ! Flux pairs: O(19), OH(20); HOCO(74), CO2(11); ! Estimated using template [O_atom_triplet;O_Rrad] for rate rule [O_atom_triplet;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation O(19)+HOCO(74)=OH(20)+CO2(11) 1.727194e+11 0.750 -0.180
420. O(19) + CHO2(75) ⇔ OH(20) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.6
Arrhenius(A=(2837.49,'m^3/(mol*s)'), n=1.25, Ea=(-1.98043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -114.26
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -112.89
! Template reaction: Disproportionation ! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation O(19)+CHO2(75)=OH(20)+CO2(11) 2.837491e+09 1.250 -0.473
421. OH(20) + CO2(11) ⇔ CHO3(85) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-6.5-1.5+1.1
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(266.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;OJ_pri] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 264.1 to 266.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.12
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = 71.71
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), CHO3(85); CO2(11), CHO3(85); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;OJ_pri] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 264.1 to 266.3 kJ/mol to match endothermicity of reaction. OH(20)+CO2(11)=CHO3(85) 2.339932e+07 2.021 63.644
422. OH(20) + CO2(11) ⇔ CHO3(86) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.8
Arrhenius(A=(3.36862,'m^3/(mol*s)'), n=1.84633, Ea=(-6.96357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = 5.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), CHO3(86); CO2(11), CHO3(86); ! Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(20)+CO2(11)=CHO3(86) 3.368616e+06 1.846 -1.664
423. X(1) + X(1) + CH3(29) ⇔ HX(5) + CH2X(87) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(5.29486,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.26
S298 (cal/mol*K) = -31.88
G298 (kcal/mol) = 10.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3(29), CH2X(87); CH3(29), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3(29)=HX(5)+CH2X(87) 4.800e-02 0.000 1.266 STICK
424. X(1) + CH3(29) ⇔ CH3X(88) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH3X(88); CH3(29), CH3X(88); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH3(29)=CH3X(88) 1.000e-01 0.000 6.320 STICK
428. HOCO(74) + CH2(T)(28) ⇔ CO2(11) + CH3(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -108.53
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -105.75
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(28), CH3(29); HOCO(74), CO2(11); ! Estimated using template [CH2_triplet;O_Rrad] for rate rule [CH2_triplet;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2(T)(28)=CO2(11)+CH3(29) 1.210000e+12 0.000 0.000
429. CHO2(75) + CH2(T)(28) ⇔ CO2(11) + CH3(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.03965e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.97
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = -118.92
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2(T)(28)=CO2(11)+CH3(29) 4.039648e+12 0.000 0.000
430. CO2(11) + CH3(29) ⇔ CH3OCO(90) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+1.0+3.1+4.3
Arrhenius(A=(0.0233444,'m^3/(mol*s)'), n=2.53522, Ea=(94.8016,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 88.5 to 94.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.15
S298 (cal/mol*K) = -27.05
G298 (kcal/mol) = 29.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), CH3OCO(90); CO2(11), CH3OCO(90); ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 88.5 to 94.8 kJ/mol to match endothermicity of reaction. CO2(11)+CH3(29)=CH3OCO(90) 2.334439e+04 2.535 22.658
431. CO2(11) + CH3(29) ⇔ C2H3O2(91) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.5+4.0+4.8
Arrhenius(A=(8.04e+06,'cm^3/(mol*s)'), n=1.68, Ea=(65.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 58.1 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.89
S298 (cal/mol*K) = -29.81
G298 (kcal/mol) = 22.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), C2H3O2(91); CO2(11), C2H3O2(91); ! Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 58.1 to 65.1 kJ/mol to match endothermicity of reaction. CO2(11)+CH3(29)=C2H3O2(91) 8.040000e+06 1.680 15.566
436. X(1) + X(1) + CH3OO(89) ⇔ OX(48) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.91
S298 (cal/mol*K) = -43.72
G298 (kcal/mol) = -8.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OO(89), CH3OX(49); CH3OO(89), OX(48); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OO(89)=OX(48)+CH3OX(49) 1.600e-02 0.000 0.000 STICK
437. X(1) + X(1) + CH3OO(89) ⇔ O2X(94) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = -31.87
G298 (kcal/mol) = -10.36
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OO(89), O2X(94); CH3OO(89), CH3X(7); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OO(89)=O2X(94)+CH3X(7) 1.600e-02 0.000 0.000 STICK
438. X(1) + X(1) + CH3OO(89) ⇔ HX(5) + CH2O2X(95) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.12
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 2.92
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OO(89), CH2O2X(95); CH3OO(89), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OO(89)=HX(5)+CH2O2X(95) 4.800e-02 0.000 0.000 STICK
439. X(1) + CH3OO(89) ⇔ CH3O2X(96) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(18.8485,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single Ea raised from 0.0 to 18.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.10
S298 (cal/mol*K) = -37.64
G298 (kcal/mol) = 16.32
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CH3O2X(96); CH3OO(89), CH3O2X(96); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single ! Ea raised from 0.0 to 18.8 kJ/mol to match endothermicity of reaction. X(1)+CH3OO(89)=CH3O2X(96) 8.500e-01 0.000 4.505 STICK
440. X(1) + CH3OO(89) ⇔ CH3OOX(97) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -0.34
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH3OOX(97); CH3OO(89), CH3OOX(97); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+CH3OO(89)=CH3OOX(97) 1.000e-01 0.000 0.000 STICK
441. CH3OO(89) + CH4(2) ⇔ CH3(29) + CH3OOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(19868,'cal/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""Matched reaction 209 CH3O2 + CH4b <=> CH3OOH_p + CH3_p1 in H_Abstraction/training This reaction matched rate rule [C_methane;OOC] family: H_Abstraction""")
H298 (kcal/mol) = 18.94
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = 18.80
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH3OOH(98); CH4(2), CH3(29); ! Matched reaction 209 CH3O2 + CH4b <=> CH3OOH_p + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [C_methane;OOC] ! family: H_Abstraction CH3OO(89)+CH4(2)=CH3(29)+CH3OOH(98) 4.450000e-03 4.691 19.868
443. O2(3) + CH3OO(89) ⇔ CH3O4(99) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.0+3.5+4.3
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(83.1484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 77.5 to 83.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.51
S298 (cal/mol*K) = -29.92
G298 (kcal/mol) = 27.43
! Template reaction: R_Recombination ! Flux pairs: CH3OO(89), CH3O4(99); O2(3), CH3O4(99); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 77.5 to 83.1 kJ/mol to match endothermicity of reaction. O2(3)+CH3OO(89)=CH3O4(99) 2.129540e+11 0.348 19.873
444. CO(13) + CH3OO(89) ⇔ S(100) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.10
S298 (cal/mol*K) = -34.14
G298 (kcal/mol) = 14.28
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OO(89), S(100); CO(13), S(100); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(13)+CH3OO(89)=S(100) 2.742000e+05 2.530 85.500
446. CO(13) + CH3OO(89) ⇔ S(101) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe Exact match found for rate rule [COm;O_rad/NonDe] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = -19.38
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = -8.29
! Template reaction: R_Addition_COm ! Flux pairs: CH3OO(89), S(101); CO(13), S(101); ! From training reaction 9 used for COm;O_rad/NonDe ! Exact match found for rate rule [COm;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Addition_COm CO(13)+CH3OO(89)=S(101) 3.410000e+07 0.000 3.000
447. OH(20) + CH3OOH(98) ⇔ H2O(10) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 206 CH4O2 + OH <=> CH3OO_p + H2O_p in H_Abstraction/training This reaction matched rate rule [O_pri;OOC] family: H_Abstraction""")
H298 (kcal/mol) = -32.64
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -33.43
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); OH(20), H2O(10); ! Matched reaction 206 CH4O2 + OH <=> CH3OO_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;OOC] ! family: H_Abstraction OH(20)+CH3OOH(98)=H2O(10)+CH3OO(89) 1.100000e+12 0.000 -0.437
448. H(18) + CH3OOH(98) ⇔ H2(4) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 203 CH4O2 + H <=> CH3OO_p + H2_p in H_Abstraction/training This reaction matched rate rule [H2;OOC] family: H_Abstraction""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 5.32
G298 (kcal/mol) = -19.67
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); H(18), H2(4); ! Matched reaction 203 CH4O2 + H <=> CH3OO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [H2;OOC] ! family: H_Abstraction H(18)+CH3OOH(98)=H2(4)+CH3OO(89) 5.400000e+10 0.000 1.860
450. H(18) + CH3OO(89) ⇔ CH3OOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -86.12
S298 (cal/mol*K) = -28.93
G298 (kcal/mol) = -77.50
! Template reaction: R_Recombination ! Flux pairs: CH3OO(89), CH3OOH(98); H(18), CH3OOH(98); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CH3OO(89)=CH3OOH(98) 5.250690e+09 1.273 0.000
451. CO2(11) + CH3OO(89) ⇔ S(102) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -34.12
G298 (kcal/mol) = 23.97
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OO(89), S(102); CO2(11), S(102); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+CH3OO(89)=S(102) 6.540000e+04 2.560 76.600
452. CO2(11) + CH3OO(89) ⇔ S(103) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.71
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = 16.97
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OO(89), S(103); CO2(11), S(103); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+CH3OO(89)=S(103) 6.540000e+04 2.560 76.600
453. HOCO(74) + CH2O2(92) ⇔ CO2(11) + CH3OO(89) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -96.87
! Template reaction: Disproportionation ! Flux pairs: CH2O2(92), CH3OO(89); HOCO(74), CO2(11); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O2(92)=CO2(11)+CH3OO(89) 4.820000e+12 0.000 0.000
454. CHO2(75) + CH2O2(92) ⇔ CO2(11) + CH3OO(89) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.44
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = -110.04
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O2(92)=CO2(11)+CH3OO(89) 1.127852e+12 0.000 0.000
455. CO2(11) + CH3OO(89) ⇔ S(104) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-8.3-3.6-1.1
Arrhenius(A=(1.47623e-05,'m^3/(mol*s)'), n=3.05919, Ea=(243.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 238.8 to 243.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.08
S298 (cal/mol*K) = -31.69
G298 (kcal/mol) = 66.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(104); CO2(11), S(104); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 238.8 to 243.1 kJ/mol to match endothermicity of reaction. CO2(11)+CH3OO(89)=S(104) 1.476229e+01 3.059 58.092
456. CO2(11) + CH3OO(89) ⇔ S(105) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 3.03
S298 (cal/mol*K) = -34.29
G298 (kcal/mol) = 13.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(105); CO2(11), S(105); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(11)+CH3OO(89)=S(105) 7.381143e+00 3.059 10.354
457. O(19) + CH3OOH(98) ⇔ OH(20) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 205 CH4O2 + O_rad <=> CH3OO_p + OH_p23 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;OOC] family: H_Abstraction""")
H298 (kcal/mol) = -16.68
S298 (cal/mol*K) = 6.98
G298 (kcal/mol) = -18.76
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); O(19), OH(20); ! Matched reaction 205 CH4O2 + O_rad <=> CH3OO_p + OH_p23 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;OOC] ! family: H_Abstraction O(19)+CH3OOH(98)=OH(20)+CH3OO(89) 8.700000e+12 0.000 4.750
459. OH(20) + CH3OO(89) ⇔ COOO(106) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -35.30
S298 (cal/mol*K) = -34.48
G298 (kcal/mol) = -25.02
! Template reaction: R_Recombination ! Flux pairs: CH3OO(89), COOO(106); OH(20), COOO(106); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH3OO(89)=COOO(106) 2.000000e+13 0.000 0.000
460. CH2(T)(28) + CH3OOH(98) ⇔ CH3(29) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.1+5.5
Arrhenius(A=(11.1929,'m^3/(mol*s)'), n=1.55, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.39
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -24.79
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH2(T)(28), CH3(29); ! Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(28)+CH3OOH(98)=CH3(29)+CH3OO(89) 1.119285e+07 1.550 5.845
462. CH3(29) + CH3OO(89) ⇔ S(107) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -67.62
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -56.08
! Template reaction: R_Recombination ! Flux pairs: CH3OO(89), S(107); CH3(29), S(107); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH3(29)+CH3OO(89)=S(107) 1.131090e+11 0.519 0.000
463. CH2O2(92) + CH3OOH(98) ⇔ CH3OO(89) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.7+5.4
Arrhenius(A=(8.47937e-13,'m^3/(mol*s)'), n=5.28597, Ea=(0.519513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = 3.51
G298 (kcal/mol) = -15.91
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH2O2(92), CH3OO(89); ! Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O2(92)+CH3OOH(98)=CH3OO(89)+CH3OO(89) 8.479371e-07 5.286 0.124
464. CH3OO(89) + CH3OO(89) ⇔ S(108) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = -36.70
G298 (kcal/mol) = -9.33
! Template reaction: R_Recombination ! Flux pairs: CH3OO(89), S(108); CH3OO(89), S(108); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH3OO(89)+CH3OO(89)=S(108) 5.323850e+10 0.348 0.000
465. HX(5) + C2H2X(109) ⇔ X(1) + C2H3X(52) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.7+5.5+7.4
SurfaceArrhenius(A=(1.118e+13,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -5.87
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -6.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H2X(109), C2H3X(52); HX(5), C2H3X(52); ! Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HX(5)+C2H2X(109)=X(1)+C2H3X(52) 1.118000e+17 0.000 52.117
466. CX(15) + CH3OX(49) ⇔ OX(6) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.86
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -28.73
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), C2H3X(52); CX(15), OX(6); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+CH3OX(49)=OX(6)+C2H3X(52) 2.430000e+21 -0.312 28.418
467. CH4X(47) + C2H3X(52) ⇔ CH3X(7) + C2H4X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.47
S298 (cal/mol*K) = -22.14
G298 (kcal/mol) = 27.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(47)+C2H3X(52)=CH3X(7)+C2H4X(51) 1.220703e+15 0.937 44.539
468. CH4X(47) + C2H3X(52) ⇔ HX(5) + C3H6X(110) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.08
S298 (cal/mol*K) = -25.26
G298 (kcal/mol) = 35.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(47)+C2H3X(52)=HX(5)+C3H6X(110) 1.220703e+15 0.937 44.539
469. CH2X(16) + C2H4X(51) ⇔ CH3X(7) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.40
S298 (cal/mol*K) = 7.45
G298 (kcal/mol) = -24.62
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(51), CH3X(7); CH2X(16), C2H3X(52); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(16)+C2H4X(51)=CH3X(7)+C2H3X(52) 1.390000e+21 0.101 4.541
470. X(1) + C3H6X(110) ⇔ CH3X(7) + C2H3X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.27
S298 (cal/mol*K) = 2.53
G298 (kcal/mol) = -34.02
! Template reaction: Surface_Dissociation ! Flux pairs: C3H6X(110), CH3X(7); C3H6X(110), C2H3X(52); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+C3H6X(110)=CH3X(7)+C2H3X(52) 1.471951e+23 -0.106 6.489
471. X(1) + C2H4X(51) ⇔ HX(5) + C2H3X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.66
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -25.49
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(51), HX(5); C2H4X(51), C2H3X(52); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H4X(51)=HX(5)+C2H3X(52) 3.710000e+21 0.000 0.000
472. CX(15) + C2H5X(50) ⇔ CH2X(16) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -13.20
! Template reaction: Surface_Abstraction ! Flux pairs: C2H5X(50), C2H3X(52); CX(15), CH2X(16); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C2H5X(50)=CH2X(16)+C2H3X(52) 2.430000e+21 -0.312 28.418
473. CHX(17) + C2H4X(51) ⇔ CH2X(16) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.07
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(51), CH2X(16); CHX(17), C2H3X(52); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(17)+C2H4X(51)=CH2X(16)+C2H3X(52) 4.400000e+22 0.101 10.134
474. CX(15) + C2H4X(51) ⇔ CHX(17) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.19
S298 (cal/mol*K) = -0.83
G298 (kcal/mol) = -29.94
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(51), C2H3X(52); CX(15), CHX(17); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C2H4X(51)=CHX(17)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
475. CX(15) + C2H4X(51) ⇔ CHX(17) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.19
S298 (cal/mol*K) = -0.83
G298 (kcal/mol) = -29.94
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(51), CHX(17); CX(15), C2H3X(52); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C2H4X(51)=CHX(17)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
476. HOX(8) + C2H3X(52) ⇔ OX(6) + C2H4X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.8+16.9+17.4
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(60.0533,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 58.4 to 60.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.95
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 15.09
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(8), C2H4X(51); C2H3X(52), OX(6); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 58.4 to 60.1 kJ/mol to match endothermicity of reaction. HOX(8)+C2H3X(52)=OX(6)+C2H4X(51) 4.400000e+22 0.101 14.353
477. X(1) + C2H4OX(65) ⇔ HOX(8) + C2H3X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -58.41
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = -56.67
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(65), HOX(8); C2H4OX(65), C2H3X(52); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H4OX(65)=HOX(8)+C2H3X(52) 1.460000e+24 -0.213 12.978
478. CX(15) + C2H3OX(58) ⇔ OCX(14) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -57.86
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -55.21
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(58), C2H3X(52); CX(15), OCX(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C2H3OX(58)=OCX(14)+C2H3X(52) 2.430000e+21 -0.312 28.418
479. H2OX(9) + C2H3X(52) ⇔ HOX(8) + C2H4X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.99
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 39.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+C2H3X(52)=HOX(8)+C2H4X(51) 6.103515e+14 0.937 44.539
480. H2OX(9) + C2H3X(52) ⇔ HX(5) + C2H4OX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-3.4+1.7+4.4
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(287.618,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.74
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = 70.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+C2H3X(52)=HX(5)+C2H4OX(65) 6.103515e+14 0.937 68.742
481. CX(15) + C2H4OX(65) ⇔ CHOX(56) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.44
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -87.60
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(65), C2H3X(52); CX(15), CHOX(56); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(15)+C2H4OX(65)=CHOX(56)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
482. CX(15) + C2H4OX(65) ⇔ CHOX(56) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.44
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -87.60
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(65), CHOX(56); CX(15), C2H3X(52); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(15)+C2H4OX(65)=CHOX(56)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
483. CX(15) + C2H5OX(81) ⇔ CH2OX(55) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -25.04
! Template reaction: Surface_Abstraction ! Flux pairs: C2H5OX(81), C2H3X(52); CX(15), CH2OX(55); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(15)+C2H5OX(81)=CH2OX(55)+C2H3X(52) 2.430000e+21 -0.312 28.418
484. CHX(17) + C2H4OX(65) ⇔ CH2OX(55) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.37
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = -60.52
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(65), CH2OX(55); CHX(17), C2H3X(52); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(17)+C2H4OX(65)=CH2OX(55)+C2H3X(52) 4.400000e+22 0.101 10.134
485. CHOX(56) + C2H4X(51) ⇔ CH2OX(55) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.13
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = -2.86
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(51), CH2OX(55); CHOX(56), C2H3X(52); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX(56)+C2H4X(51)=CH2OX(55)+C2H3X(52) 4.400000e+22 0.101 10.134
486. CX(15) + C3H6X(110) ⇔ C2H3X(52) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -51.82
! Template reaction: Surface_Abstraction ! Flux pairs: C3H6X(110), C2H3X(52); CX(15), C2H3X(52); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+C3H6X(110)=C2H3X(52)+C2H3X(52) 4.860000e+21 -0.312 28.418
491. H2X(64) + OCX(14) ⇔ HX(5) + CHOX(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.84
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = 8.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(64)+OCX(14)=HX(5)+CHOX(57) 6.103515e+14 0.937 44.539
493. H2X(64) + CO2X(12) ⇔ HX(5) + CHO2X(67) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+4.4+6.4+7.4
SurfaceArrhenius(A=(814544,'m^3/(mol*s)'), n=1.2674, Ea=(102.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.05
S298 (cal/mol*K) = -25.84
G298 (kcal/mol) = 7.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2X(64)+CO2X(12)=HX(5)+CHO2X(67) 8.145442e+11 1.267 24.522
495. H2X(64) + CH2OX(55) ⇔ HX(5) + CH3OX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.53
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -21.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(64)+CH2OX(55)=HX(5)+CH3OX(54) 6.103515e+14 0.937 44.539
496. H2X(64) + C2H3X(52) ⇔ HX(5) + C2H4X(51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.50
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = 7.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(64)+C2H3X(52)=HX(5)+C2H4X(51) 6.103515e+14 0.937 44.539
498. O(19) + CO2(11) ⇔ CO3t2(112) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-6.5-1.5+1.1
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(266.419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O_atom_triplet] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 263.8 to 266.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.05
S298 (cal/mol*K) = -22.50
G298 (kcal/mol) = 69.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), CO3t2(112); CO2(11), CO3t2(112); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;O_atom_triplet] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 263.8 to 266.4 kJ/mol to match endothermicity of reaction. O(19)+CO2(11)=CO3t2(112) 2.339932e+07 2.021 63.676
499. O(19) + CO2(11) ⇔ CO3t1(113) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.4+3.4+4.4
Arrhenius(A=(53.4257,'m^3/(mol*s)'), n=1.6025, Ea=(99.0979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO2;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from -5.8 to 99.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.85
S298 (cal/mol*K) = -25.03
G298 (kcal/mol) = 30.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), CO3t1(113); CO2(11), CO3t1(113); ! Estimated using template [Cd_R;O_atom_triplet] for rate rule [CO2;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from -5.8 to 99.1 kJ/mol to match endothermicity of reaction. O(19)+CO2(11)=CO3t1(113) 5.342568e+07 1.603 23.685
502. O(19) + CH3OO(89) ⇔ CH3O3(114) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -49.90
S298 (cal/mol*K) = -28.79
G298 (kcal/mol) = -41.32
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CH3O3(114); CH3OO(89), CH3O3(114); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(19)+CH3OO(89)=CH3O3(114) 1.231447e+10 0.968 -0.479
504. X(1) + X(1) + CH2O(30) ⇔ HX(5) + CHOX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = -31.44
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(30), CHOX(57); CH2O(30), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O(30)=HX(5)+CHOX(57) 3.200e-02 0.000 0.000 STICK
505. X(1) + CH2O(30) ⇔ CH2OX(115) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -19.46
G298 (kcal/mol) = -6.69
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2OX(115); CH2O(30), CH2OX(115); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+CH2O(30)=CH2OX(115) 1.000e-01 0.000 0.000 STICK
506. O2(3) + CH2O(30) ⇔ CH2O3(116) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.7-11.8-4.9-1.4
Arrhenius(A=(4660,'cm^3/(mol*s)'), n=3.17, Ea=(363.181,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 358.5 to 363.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.69
S298 (cal/mol*K) = -27.83
G298 (kcal/mol) = 93.98
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CH2O3(116); CH2O(30), CH2O3(116); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 358.5 to 363.2 kJ/mol to match endothermicity of reaction. O2(3)+CH2O(30)=CH2O3(116) 4.660000e+03 3.170 86.802
507. O2(3) + CH2O(30) ⇔ CH2O3(117) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-4.8-1.4+0.3
Arrhenius(A=(0.148573,'m^3/(mol*s)'), n=1.743, Ea=(176.297,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 172.4 to 176.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.20
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = 49.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CH2O3(117); CH2O(30), CH2O3(117); ! Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 172.4 to 176.3 kJ/mol to match endothermicity of reaction. O2(3)+CH2O(30)=CH2O3(117) 1.485732e+05 1.743 42.136
508. CH2O(30) + CH3X(7) ⇔ SX(118) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.01
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(118); CH3X(7), SX(118); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(30)+CH3X(7)=SX(118) 5.000e-02 0.000 17.462 STICK
509. CH2O(30) + CH3X(7) ⇔ SX(119) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.38
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = 5.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(119); CH3X(7), SX(119); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(30)+CH3X(7)=SX(119) 5.000e-02 0.000 17.462 STICK
510. HX(5) + CH2O(30) ⇔ CH3OX(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.58
S298 (cal/mol*K) = -37.04
G298 (kcal/mol) = 9.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), CH3OX(49); HX(5), CH3OX(49); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+CH2O(30)=CH3OX(49) 5.000e-02 0.000 17.462 STICK
511. HX(5) + CH2O(30) ⇔ CH3OX(54) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -30.72
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -19.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), CH3OX(54); HX(5), CH3OX(54); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+CH2O(30)=CH3OX(54) 5.000e-02 0.000 17.462 STICK
512. HOX(8) + CH2O(30) ⇔ SX(120) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -29.99
G298 (kcal/mol) = -0.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(120); HOX(8), SX(120); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+CH2O(30)=SX(120) 5.000e-02 0.000 17.462 STICK
513. HOX(8) + CH2O(30) ⇔ SX(121) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(166.701,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 163.4 to 166.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.05
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 48.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(121); HOX(8), SX(121); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 163.4 to 166.7 kJ/mol to match endothermicity of reaction. HOX(8)+CH2O(30)=SX(121) 5.000e-02 0.000 39.842 STICK
515. S(122) ⇔ CO2(11) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(122), CH2O(30); S(122), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(122)=CO2(11)+CH2O(30) 5.000000e+12 0.000 0.000
516. S(123) ⇔ CO2(11) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(123), CH2O(30); S(123), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(123)=CO2(11)+CH2O(30) 5.000000e+12 0.000 0.000
517. S(124) ⇔ CO2(11) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(124), CH2O(30); S(124), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(124)=CO2(11)+CH2O(30) 5.000000e+12 0.000 0.000
518. S(125) ⇔ CO2(11) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(125), CH2O(30); S(125), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(125)=CO2(11)+CH2O(30) 5.000000e+12 0.000 0.000
519. HCO(25) + HOCO(74) ⇔ CO2(11) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(25), CH2O(30); HOCO(74), CO2(11); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(25)+HOCO(74)=CO2(11)+CH2O(30) 1.810000e+14 0.000 0.000
520. HCO(25) + CHO2(75) ⇔ CO2(11) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(25)+CHO2(75)=CO2(11)+CH2O(30) 1.810000e+14 0.000 0.000
522. OH(20) + CH2O(30) ⇔ CH3O2(126) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+0.1+1.7+2.6
Arrhenius(A=(0.0742866,'m^3/(mol*s)'), n=1.743, Ea=(77.4229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.12
S298 (cal/mol*K) = -31.71
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), CH3O2(126); CH2O(30), CH3O2(126); ! Estimated using template [CO-HH_O;OJ] for rate rule [CO-HH_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(20)+CH2O(30)=CH3O2(126) 7.428661e+04 1.743 18.505
525. CH2O(30) + CH3(29) ⇔ C2H5O(127) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.7+6.4
Arrhenius(A=(0.005215,'m^3/(mol*s)'), n=2.85261, Ea=(29.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -31.39
G298 (kcal/mol) = 1.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), C2H5O(127); CH2O(30), C2H5O(127); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(30)+CH3(29)=C2H5O(127) 5.214999e+03 2.853 7.163
526. CH2O(30) + CH3(29) ⇔ C2H5O(128) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.2+5.7
Arrhenius(A=(216,'cm^3/(mol*s)'), n=2.97, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2817 CH2O + CH3 <=> C2H5O-2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.91
S298 (cal/mol*K) = -31.87
G298 (kcal/mol) = -2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), C2H5O(128); CH2O(30), C2H5O(128); ! Matched reaction 2817 CH2O + CH3 <=> C2H5O-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CsJ-HHH] ! family: R_Addition_MultipleBond CH2O(30)+CH3(29)=C2H5O(128) 2.160000e+02 2.970 3.800
529. HCO(25) + CH3OOH(98) ⇔ CH2O(30) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;CO_rad] for rate rule [O/H/NonDeO;CO_pri_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.30
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -2.76
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); HCO(25), CH2O(30); ! Estimated using template [O/H/NonDeO;CO_rad] for rate rule [O/H/NonDeO;CO_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction HCO(25)+CH3OOH(98)=CH2O(30)+CH3OO(89) 1.582731e-04 4.663 41.320
530. CH2O(30) + CH3OO(89) ⇔ S(129) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-6.4-2.4-0.3
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(200.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 196.3 to 200.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.91
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 57.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(129); CH2O(30), S(129); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 196.3 to 200.6 kJ/mol to match endothermicity of reaction. CH2O(30)+CH3OO(89)=S(129) 7.381143e+00 3.059 47.934
531. CH2O(30) + CH3OO(89) ⇔ S(130) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2768 used for CO-HH_O;OJ-O2s Exact match found for rate rule [CO-HH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.28
S298 (cal/mol*K) = -35.45
G298 (kcal/mol) = 4.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(130); CH2O(30), S(130); ! From training reaction 2768 used for CO-HH_O;OJ-O2s ! Exact match found for rate rule [CO-HH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(30)+CH3OO(89)=S(130) 4.245000e-02 3.486 22.640
533. O(19) + CH2O(30) ⇔ CH2O2(131) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.9+5.5+5.9
Arrhenius(A=(23.3262,'m^3/(mol*s)'), n=1.55783, Ea=(22.6303,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-HH_O;YJ] for rate rule [CO-HH_O;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = -27.00
G298 (kcal/mol) = -9.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), CH2O2(131); CH2O(30), CH2O2(131); ! Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-HH_O;YJ] for rate rule [CO-HH_O;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond O(19)+CH2O(30)=CH2O2(131) 2.332622e+07 1.558 5.409
534. S(132) ⇔ CH2O(30) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(132), CH2O(30); S(132), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(132)=CH2O(30)+CH2O(30) 5.000000e+12 0.000 0.000
535. S(133) ⇔ CH2O(30) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(133), CH2O(30); S(133), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(133)=CH2O(30)+CH2O(30) 5.000000e+12 0.000 0.000
536. S(134) ⇔ CH2O(30) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(134), CH2O(30); S(134), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(134)=CH2O(30)+CH2O(30) 5.000000e+12 0.000 0.000
537. CH2O(30) + CH2O(30) ⇔ S(135) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(30), S(135); CH2O(30), S(135); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(30)+CH2O(30)=S(135) 1.159500e-01 3.416 77.107
538. CH2O(30) + CH2O(30) ⇔ S(136) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(30), S(136); CH2O(30), S(136); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(30)+CH2O(30)=S(136) 1.159500e-01 3.416 77.107
542. H(18) + CH2O2(137) ⇔ CH3O2(93) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -115.53
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -107.01
! Template reaction: Birad_R_Recombination ! Flux pairs: H(18), CH3O2(93); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(18)+CH2O2(137)=CH3O2(93) 1.000000e+13 0.000 0.000
543. OH(20) + CH2O(138) ⇔ CH3O2(93) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -41.09
S298 (cal/mol*K) = -40.50
G298 (kcal/mol) = -29.02
! Template reaction: R_Recombination ! Flux pairs: OH(20), CH3O2(93); CH2O(138), CH3O2(93); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH2O(138)=CH3O2(93) 2.000000e+13 0.000 0.000
545. CH3O2(93) ⇔ CH3O2(126) intra_OH_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+5.6+7.3+8.2
Arrhenius(A=(5.53658e+10,'s^-1'), n=0, Ea=(99.0214,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnOOH;C_rad_out_2H] for rate rule [ROOH;C_rad_out_2H] Euclidian distance = 1.0 family: intra_OH_migration""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = 2.21
G298 (kcal/mol) = -57.33
! Template reaction: intra_OH_migration ! Flux pairs: CH3O2(93), CH3O2(126); ! Estimated using template [RnOOH;C_rad_out_2H] for rate rule [ROOH;C_rad_out_2H] ! Euclidian distance = 1.0 ! family: intra_OH_migration CH3O2(93)=CH3O2(126) 5.536582e+10 0.000 23.667
546. X(1) + X(1) + CH3O2(93) ⇔ HOX(8) + CH2OX(139) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.09
S298 (cal/mol*K) = -28.57
G298 (kcal/mol) = -36.58
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O2(93), CH2OX(139); CH3O2(93), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3O2(93)=HOX(8)+CH2OX(139) 1.600e-02 0.000 0.000 STICK
547. X(1) + X(1) + CH3O2(93) ⇔ HO2X(53) + CH2X(87) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.60
S298 (cal/mol*K) = -30.26
G298 (kcal/mol) = 9.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O2(93), HO2X(53); CH3O2(93), CH2X(87); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3O2(93)=HO2X(53)+CH2X(87) 1.600e-02 0.000 0.000 STICK
548. X(1) + X(1) + CH3O2(93) ⇔ HX(5) + SX(140) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.15
S298 (cal/mol*K) = -32.64
G298 (kcal/mol) = -4.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O2(93), SX(140); CH3O2(93), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3O2(93)=HX(5)+SX(140) 1.600e-02 0.000 0.000 STICK
549. X(1) + X(1) + CH3O2(93) ⇔ HX(5) + SX(141) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(30.5124,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 30.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = 16.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O2(93), SX(141); CH3O2(93), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 30.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3O2(93)=HX(5)+SX(141) 3.200e-02 0.000 7.293 STICK
550. X(1) + CH3O2(93) ⇔ SX(121) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -43.23
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -33.47
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(121); CH3O2(93), SX(121); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O2(93)=SX(121) 8.500e-01 0.000 0.000 STICK
551. X(1) + CH3O2(93) ⇔ SX(142) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.8111,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(142); CH3O2(93), SX(142); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.8 kJ/mol to match endothermicity of reaction. X(1)+CH3O2(93)=SX(142) 1.000e-01 0.000 6.408 STICK
552. CH3(29) + CH3OOH(98) ⇔ CH3O2(93) + CH4(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.5+5.3
Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(16.3021,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 201 used for C/H3/O;C_methyl Exact match found for rate rule [C/H3/O;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH3(29), CH4(2); ! From training reaction 201 used for C/H3/O;C_methyl ! Exact match found for rate rule [C/H3/O;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3(29)+CH3OOH(98)=CH3O2(93)+CH4(2) 2.190000e-07 5.580 3.896
553. HO2(23) + CH2O2(137) ⇔ O2(3) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -66.28
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -64.24
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CH2O2(137), CH3O2(93); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(23)+CH2O2(137)=O2(3)+CH3O2(93) 4.949747e+10 0.000 -1.637
555. O2(3) + CH3O2(93) ⇔ CH3O4(143) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -34.05
G298 (kcal/mol) = -29.40
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), CH3O4(143); O2(3), CH3O4(143); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(3)+CH3O2(93)=CH3O4(143) 2.129540e+11 0.348 0.000
556. CO(13) + CH3O2(93) ⇔ S(144) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -33.06
S298 (cal/mol*K) = -34.78
G298 (kcal/mol) = -22.70
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3O2(93), S(144); CO(13), S(144); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(13)+CH3O2(93)=S(144) 1.270000e-01 3.700 53.360
557. HCO(25) + CH2O2(137) ⇔ CO(13) + CH3O2(93) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -97.92
! Template reaction: CO_Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); HCO(25), CO(13); ! Estimated using an average for rate rule [Y_1centerbirad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CH2O2(137)=CO(13)+CH3O2(93) 3.010000e+13 0.000 0.000
559. CO(13) + CH3O2(93) ⇔ S(145) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.5+5.8
Arrhenius(A=(649.393,'m^3/(mol*s)'), n=1.10167, Ea=(24.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = -30.15
G298 (kcal/mol) = 1.42
! Template reaction: R_Addition_COm ! Flux pairs: CH3O2(93), S(145); CO(13), S(145); ! Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: R_Addition_COm CO(13)+CH3O2(93)=S(145) 6.493927e+08 1.102 5.893
560. OH(20) + CH3OOH(98) ⇔ H2O(10) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.9
Arrhenius(A=(7.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 207 CH3OOH_rC + OH <=> CH2OOH_p + H2O_p in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H2/O] family: H_Abstraction""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = 0.41
G298 (kcal/mol) = -19.98
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); OH(20), H2O(10); ! Matched reaction 207 CH3OOH_rC + OH <=> CH2OOH_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/O] ! family: H_Abstraction OH(20)+CH3OOH(98)=H2O(10)+CH3O2(93) 7.200000e+11 0.000 -0.258
561. H(18) + CH3OOH(98) ⇔ H2(4) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 202 CH3OOH_rC + H <=> CH2OOH_p + H2_p in H_Abstraction/training This reaction matched rate rule [H2;C_rad/H2/O] family: H_Abstraction""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -6.22
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); H(18), H2(4); ! Matched reaction 202 CH3OOH_rC + H <=> CH2OOH_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [H2;C_rad/H2/O] ! family: H_Abstraction H(18)+CH3OOH(98)=H2(4)+CH3O2(93) 5.400000e+10 0.000 1.860
562. H2(4) + CH2O2(137) ⇔ H(18) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.32
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -9.84
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CH2O2(137)=H(18)+CH3O2(93) 2.317758e+11 0.750 21.325
564. H(18) + CH3O2(93) ⇔ CH3OOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.91
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = -90.95
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), CH3OOH(98); H(18), CH3OOH(98); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CH3O2(93)=CH3OOH(98) 7.882130e+12 0.315 0.000
565. HOCO(74) + CH2O2(137) ⇔ CO2(11) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -113.55
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -110.46
! Template reaction: Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); HOCO(74), CO2(11); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O2(137)=CO2(11)+CH3O2(93) 1.638813e+11 0.562 -0.135
566. HOCO(74) + CH2O2(92) ⇔ CO2(11) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(596.439,'m^3/(mol*s)'), n=1.345, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.22
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -83.42
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;O_Rrad] for rate rule [O_rad/NonDeO;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O2(92)=CO2(11)+CH3O2(93) 5.964394e+08 1.345 -0.800
567. CHO2(75) + CH2O2(137) ⇔ CO2(11) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -126.99
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -123.64
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O2(137)=CO2(11)+CH3O2(93) 6.925605e+10 0.677 -0.234
568. CHO2(75) + CH2O2(92) ⇔ CO2(11) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -96.59
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O2(92)=CO2(11)+CH3O2(93) 4.158935e+06 2.018 -1.200
569. CO2(11) + CH3O2(93) ⇔ S(146) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.4+3.5+4.1
Arrhenius(A=(364.868,'m^3/(mol*s)'), n=0.88, Ea=(53.7996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 50.4 to 53.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.05
S298 (cal/mol*K) = -33.15
G298 (kcal/mol) = 21.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(146); CO2(11), S(146); ! Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 50.4 to 53.8 kJ/mol to match endothermicity of reaction. CO2(11)+CH3O2(93)=S(146) 3.648676e+08 0.880 12.858
570. CO2(11) + CH3O2(93) ⇔ S(147) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.0+4.3+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(56.2367,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Ea raised from 54.2 to 56.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.58
S298 (cal/mol*K) = -29.54
G298 (kcal/mol) = 21.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(147); CO2(11), S(147); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond ! Ea raised from 54.2 to 56.2 kJ/mol to match endothermicity of reaction. CO2(11)+CH3O2(93)=S(147) 8.040000e+06 1.680 13.441
571. O(19) + CH3OOH(98) ⇔ OH(20) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.5+6.7
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 204 CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23 in H_Abstraction/training This reaction matched rate rule [OH_rad_H;C_rad/H2/O] family: H_Abstraction""")
H298 (kcal/mol) = -3.90
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = -5.31
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); O(19), OH(20); ! Matched reaction 204 CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23 in H_Abstraction/training ! This reaction matched rate rule [OH_rad_H;C_rad/H2/O] ! family: H_Abstraction O(19)+CH3OOH(98)=OH(20)+CH3O2(93) 1.600000e+13 0.000 4.750
572. OH(20) + CH3O2(93) ⇔ H2O(10) + CH2O2(137) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = -3.92
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CH3O2(93), CH2O2(137); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+CH3O2(93)=H2O(10)+CH2O2(137) 6.000000e+13 0.000 0.000
574. OH(20) + CH3O2(93) ⇔ CH4O3(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.29
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = -90.32
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), CH4O3(148); OH(20), CH4O3(148); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH3O2(93)=CH4O3(148) 7.700000e+13 0.000 0.000
575. CH2(T)(28) + CH3OOH(98) ⇔ CH3(29) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/O;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -11.34
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH2(T)(28), CH3(29); ! Estimated using template [C/H3/O;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2(T)(28)+CH3OOH(98)=CH3(29)+CH3O2(93) 2.100000e+13 0.000 5.305
576. CH2O2(137) + CH4(2) ⇔ CH3(29) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -10.71
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O2(137)+CH4(2)=CH3(29)+CH3O2(93) 2.006512e+11 0.833 15.521
578. CH3(29) + CH3O2(93) ⇔ S(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.80
S298 (cal/mol*K) = -33.59
G298 (kcal/mol) = -79.79
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), S(149); CH3(29), S(149); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3(29)+CH3O2(93)=S(149) 1.043690e+11 0.705 0.000
579. CH2O2(92) + CH3OOH(98) ⇔ CH3OO(89) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.08
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = -2.46
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH2O2(92), CH3OO(89); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(92)+CH3OOH(98)=CH3OO(89)+CH3O2(93) 4.100000e+04 2.500 10.206 DUPLICATE
580. CH2O2(137) + CH3OOH(98) ⇔ CH3OO(89) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -29.41
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -29.51
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(137)+CH3OOH(98)=CH3OO(89)+CH3O2(93) 8.700000e+12 0.000 4.750
581. CH2O2(92) + CH3OOH(98) ⇔ CH3OO(89) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.08
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = -2.46
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH2O2(92), CH3O2(93); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(92)+CH3OOH(98)=CH3OO(89)+CH3O2(93) 4.100000e+04 2.500 10.206 DUPLICATE
582. CH3OO(89) + CH3O2(93) ⇔ S(150) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.33
S298 (cal/mol*K) = -40.83
G298 (kcal/mol) = -66.17
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), S(150); CH3OO(89), S(150); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH3OO(89)+CH3O2(93)=S(150) 1.064770e+11 0.348 0.000
583. O(19) + CH3O2(93) ⇔ CH3O3(151) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.23
S298 (cal/mol*K) = -28.11
G298 (kcal/mol) = -88.85
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CH3O3(151); CH3O2(93), CH3O3(151); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(19)+CH3O2(93)=CH3O3(151) 1.667731e+09 1.126 -1.983
584. OH(20) + CH2O2(137) ⇔ O(19) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -10.75
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); CH2O2(137), CH3O2(93); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(20)+CH2O2(137)=O(19)+CH3O2(93) 2.033255e+08 1.437 14.527
586. CH2O2(137) + CH2OH(43) ⇔ CH2O(30) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -83.77
! Template reaction: Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); CH2OH(43), CH2O(30); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(137)+CH2OH(43)=CH2O(30)+CH3O2(93) 1.045868e+13 0.000 0.000
588. CH2O2(137) + CH3O(37) ⇔ CH2O(30) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -93.57
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(137)+CH3O(37)=CH2O(30)+CH3O2(93) 4.470382e+12 0.375 -0.222
590. CH2O(30) + CH3O2(93) ⇔ HCO(25) + CH3OOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.49
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -10.69
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH3OOH(98); CH2O(30), HCO(25); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(30)+CH3O2(93)=HCO(25)+CH3OOH(98) 1.298364e+01 3.380 9.040
591. CH2O(30) + CH3O2(93) ⇔ S(152) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.3+5.2+5.7
Arrhenius(A=(0.651975,'m^3/(mol*s)'), n=2.025, Ea=(30.5746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = -6.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(152); CH2O(30), S(152); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(30)+CH3O2(93)=S(152) 6.519745e+05 2.025 7.307
592. CH2O(30) + CH3O2(93) ⇔ S(153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+4.9
Arrhenius(A=(0.0976671,'m^3/(mol*s)'), n=1.99293, Ea=(23.8335,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.64
S298 (cal/mol*K) = -29.27
G298 (kcal/mol) = -4.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(153); CH2O(30), S(153); ! Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(30)+CH3O2(93)=S(153) 9.766712e+04 1.993 5.696
593. CH2O2(137) + CH3OOH(98) ⇔ CH3O2(93) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.62
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -16.06
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(137)+CH3OOH(98)=CH3O2(93)+CH3O2(93) 2.100000e+13 0.000 5.305
594. CH2O2(92) + CH3OOH(98) ⇔ CH3O2(93) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.8+4.4+5.4
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(44.8106,'kJ/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 10.71
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = 10.99
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH2O2(92), CH3O2(93); ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(92)+CH3OOH(98)=CH3O2(93)+CH3O2(93) 3.500000e-04 4.850 10.710
595. CH3O2(93) + CH3O2(93) ⇔ S(154) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.0
Arrhenius(A=(52184.5,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.03
S298 (cal/mol*K) = -35.17
G298 (kcal/mol) = -81.55
! Template reaction: R_Recombination ! Flux pairs: CH3O2(93), S(154); CH3O2(93), S(154); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(93)+CH3O2(93)=S(154) 5.218450e+10 0.705 0.000
596. X(1) + X(1) + HO2(23) ⇔ OX(48) + HOX(8) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.62
S298 (cal/mol*K) = -41.35
G298 (kcal/mol) = -8.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HO2(23), HOX(8); HO2(23), OX(48); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HO2(23)=OX(48)+HOX(8) 1.600e-02 0.000 0.000 STICK
597. X(1) + X(1) + HO2(23) ⇔ O2X(94) + HX(5) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.62
S298 (cal/mol*K) = -34.83
G298 (kcal/mol) = -9.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HO2(23), O2X(94); HO2(23), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HO2(23)=O2X(94)+HX(5) 1.600e-02 0.000 0.000 STICK
599. X(1) + HO2(23) ⇔ HO2X(155) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), HO2X(155); HO2(23), HO2X(155); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+HO2(23)=HO2X(155) 1.000e-01 0.000 6.320 STICK
600. O2(3) + HO2(23) ⇔ HO4(156) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.0+3.5+4.3
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(83.1922,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 76.8 to 83.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.35
S298 (cal/mol*K) = -29.02
G298 (kcal/mol) = 27.00
! Template reaction: R_Recombination ! Flux pairs: HO2(23), HO4(156); O2(3), HO4(156); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 76.8 to 83.2 kJ/mol to match endothermicity of reaction. O2(3)+HO2(23)=HO4(156) 2.129540e+11 0.348 19.883
602. HO2(23) + CO(13) ⇔ CHO3(85) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe Exact match found for rate rule [COm;O_rad/NonDe] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 12.15
! Template reaction: R_Addition_COm ! Flux pairs: HO2(23), CHO3(85); CO(13), CHO3(85); ! From training reaction 9 used for COm;O_rad/NonDe ! Exact match found for rate rule [COm;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Addition_COm HO2(23)+CO(13)=CHO3(85) 3.410000e+07 0.000 3.000
603. O2(3) + HOCO(74) ⇔ HO2(23) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.27
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -46.22
! Template reaction: Disproportionation ! Flux pairs: O2(3), HO2(23); HOCO(74), CO2(11); ! Estimated using template [O2b;O_Rrad] for rate rule [O2b;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(3)+HOCO(74)=HO2(23)+CO2(11) 1.144180e+13 0.000 0.000
604. O2(3) + CHO2(75) ⇔ HO2(23) + CO2(11) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.4+5.0+5.2
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(30.9323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.71
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -59.39
! Template reaction: Disproportionation ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(3)+CHO2(75)=HO2(23)+CO2(11) 1.126662e+12 0.000 7.393
605. CHO4(158) ⇔ HO2(23) + CO2(11) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = 33.22
G298 (kcal/mol) = -0.94
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CHO4(158), HO2(23); CHO4(158), CO2(11); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical CHO4(158)=HO2(23)+CO2(11) 6.380000e+12 0.000 29.450
606. HO2(23) + CO2(11) ⇔ CHO4(159) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-8.4-3.6-1.1
Arrhenius(A=(1.47623e-05,'m^3/(mol*s)'), n=3.05919, Ea=(243.101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 238.1 to 243.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.91
S298 (cal/mol*K) = -30.79
G298 (kcal/mol) = 66.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CHO4(159); CO2(11), CHO4(159); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 238.1 to 243.1 kJ/mol to match endothermicity of reaction. HO2(23)+CO2(11)=CHO4(159) 1.476229e+01 3.059 58.102
607. HO2(23) + CO2(11) ⇔ CHO4(160) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.86
S298 (cal/mol*K) = -33.39
G298 (kcal/mol) = 12.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CHO4(160); CO2(11), CHO4(160); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HO2(23)+CO2(11)=CHO4(160) 7.381143e+00 3.059 10.354
608. OH(20) + HO2(23) ⇔ OOO(161) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -35.46
S298 (cal/mol*K) = -34.96
G298 (kcal/mol) = -25.05
! Template reaction: R_Recombination ! Flux pairs: HO2(23), OOO(161); OH(20), OOO(161); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+HO2(23)=OOO(161) 2.000000e+13 0.000 0.000
609. H2O2(24) + CH2(T)(28) ⇔ HO2(23) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.5+6.7
Arrhenius(A=(1.74e+13,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.98
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -22.56
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CH2(T)(28), CH3(29); ! Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CH2(T)(28)=HO2(23)+CH3(29) 1.740000e+13 0.000 4.750
610. HO2(23) + CH3(29) ⇔ CH3OOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -38.18
G298 (kcal/mol) = -57.31
! Template reaction: R_Recombination ! Flux pairs: HO2(23), CH3OOH(98); CH3(29), CH3OOH(98); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH3(29)=CH3OOH(98) 1.131090e+11 0.519 0.000
611. HO2(23) + CH3OO(89) ⇔ H2O2(24) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.2+4.0+5.1
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(56.2915,'kJ/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 13.45
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = 13.68
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), H2O2(24); CH3OO(89), CH2O2(92); ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction HO2(23)+CH3OO(89)=H2O2(24)+CH2O2(92) 3.500000e-04 4.850 13.454
612. HO2(23) + CH3OO(89) ⇔ O2(3) + CH3OOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -36.87
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = -34.74
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH3OOH(98); HO2(23), O2(3); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(23)+CH3OO(89)=O2(3)+CH3OOH(98) 1.200000e+11 0.000 -1.950
613. HO2(23) + CH3OO(89) ⇔ COOOO(162) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -20.43
S298 (cal/mol*K) = -35.80
G298 (kcal/mol) = -9.76
! Template reaction: R_Recombination ! Flux pairs: HO2(23), COOOO(162); CH3OO(89), COOOO(162); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH3OO(89)=COOOO(162) 1.064770e+11 0.348 0.000
614. O(19) + HO2(23) ⇔ HO3(163) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = -27.89
G298 (kcal/mol) = -41.76
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), HO3(163); HO2(23), HO3(163); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(19)+HO2(23)=HO3(163) 1.231447e+10 0.968 -0.479
615. CH3O3(164) ⇔ HO2(23) + CH2O(30) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.4+8.5+9.6
Arrhenius(A=(6.38e+12,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""Matched reaction 14 CH3O3 <=> CH2O + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_O] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 16.03
S298 (cal/mol*K) = 34.45
G298 (kcal/mol) = 5.76
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CH3O3(164), HO2(23); CH3O3(164), CH2O(30); ! Matched reaction 14 CH3O3 <=> CH2O + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_O] ! family: HO2_Elimination_from_PeroxyRadical CH3O3(164)=HO2(23)+CH2O(30) 6.380000e+12 0.000 29.450
616. HO2(23) + CH2O(30) ⇔ CH3O3(165) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-6.4-2.4-0.3
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(200.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 195.6 to 200.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.74
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 56.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CH3O3(165); CH2O(30), CH3O3(165); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 195.6 to 200.6 kJ/mol to match endothermicity of reaction. HO2(23)+CH2O(30)=CH3O3(165) 7.381143e+00 3.059 47.944
617. HO2(23) + CH2O(30) ⇔ CH3O3(151) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Matched reaction 2768 HO2 + CH2O <=> CH3O3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = -34.27
G298 (kcal/mol) = 12.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CH3O3(151); CH2O(30), CH3O3(151); ! Matched reaction 2768 HO2 + CH2O <=> CH3O3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;OJ-O2s] ! family: R_Addition_MultipleBond HO2(23)+CH2O(30)=CH3O3(151) 4.245000e-02 3.486 22.640
618. H2O2(24) + CH2O2(137) ⇔ HO2(23) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.00
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -27.28
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CH2O2(137), CH3O2(93); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CH2O2(137)=HO2(23)+CH3O2(93) 1.419702e+07 1.661 8.142
619. HO2(23) + CH3O2(93) ⇔ H2O2(24) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.67
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), H2O2(24); CH3O2(93), CH2O2(92); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(23)+CH3O2(93)=H2O2(24)+CH2O2(92) 4.100000e+04 2.500 10.206
620. O2(3) + CH3OOH(98) ⇔ HO2(23) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.0-4.5-0.5+1.6
Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(207.769,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 199 used for C/H3/O;O2b Exact match found for rate rule [C/H3/O;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 49.66
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = 48.19
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); O2(3), HO2(23); ! From training reaction 199 used for C/H3/O;O2b ! Exact match found for rate rule [C/H3/O;O2b] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction O2(3)+CH3OOH(98)=HO2(23)+CH3O2(93) 3.600000e+05 2.270 49.658
621. HO2(23) + CH3O2(93) ⇔ OOCOO(166) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.50
S298 (cal/mol*K) = -41.31
G298 (kcal/mol) = -66.19
! Template reaction: R_Recombination ! Flux pairs: HO2(23), OOCOO(166); CH3O2(93), OOCOO(166); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH3O2(93)=OOCOO(166) 1.064770e+11 0.348 0.000
622. HO2(23) + HO2(23) ⇔ OOOO(167) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -20.60
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -10.20
! Template reaction: R_Recombination ! Flux pairs: HO2(23), OOOO(167); HO2(23), OOOO(167); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+HO2(23)=OOOO(167) 5.323850e+10 0.348 0.000
623. O2(S)(168) + HX(5) ⇔ HO2X(53) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -42.23
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -32.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HX(5), HO2X(53); O2(S)(168), HO2X(53); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond O2(S)(168)+HX(5)=HO2X(53) 1.000e-01 0.000 17.462 STICK
624. X(1) + HO3X(169) ⇔ OX(6) + HO2X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.5+9.3+10.2
SurfaceArrhenius(A=(7.50734e+12,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.14
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = -43.28
! Template reaction: Surface_Dissociation ! Flux pairs: HO3X(169), HO2X(53); HO3X(169), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO3X(169)=OX(6)+HO2X(53) 7.507336e+16 0.000 24.790
625. X(1) + X(1) + CH3OOH(98) ⇔ HO2X(53) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = -5.15
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OOH(98), CH3X(7); CH3OOH(98), HO2X(53); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OOH(98)=HO2X(53)+CH3X(7) 8.000e-03 0.000 0.000 STICK
626. X(1) + X(1) + H2O2(24) ⇔ HX(5) + HO2X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.68
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -1.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(24), HX(5); H2O2(24), HO2X(53); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(24)=HX(5)+HO2X(53) 1.600e-02 0.000 0.000 STICK
627. HO2X(53) + CH2X(16) ⇔ OX(6) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -73.10
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -72.09
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(53), CH3OX(54); CH2X(16), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(53)+CH2X(16)=OX(6)+CH3OX(54) 1.390000e+21 0.101 4.541
628. X(1) + SX(121) ⇔ HO2X(53) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = -6.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(121), HO2X(53); SX(121), CH2X(16); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(121)=HO2X(53)+CH2X(16) 1.460000e+24 -0.213 12.978
629. X(1) + SX(170) ⇔ HO2X(53) + CHX(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.18
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -34.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(170), HO2X(53); SX(170), CHX(17); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(170)=HO2X(53)+CHX(17) 1.460000e+24 -0.213 12.978
631. X(1) + X(1) + OOO(161) ⇔ HOX(8) + HO2X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -48.58
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -37.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OOO(161), HO2X(53); OOO(161), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OOO(161)=HOX(8)+HO2X(53) 3.200e-02 0.000 0.000 STICK
633. X(1) + CHO3X(71) ⇔ HO2X(53) + OCX(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.75
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(71), HO2X(53); CHO3X(71), OCX(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(71)=HO2X(53)+OCX(14) 1.460000e+24 -0.213 12.978
634. HO2X(53) + OCX(14) ⇔ X(1) + CHO3X(171) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.7+5.5+7.4
SurfaceArrhenius(A=(1.118e+13,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 39.84
S298 (cal/mol*K) = 11.70
G298 (kcal/mol) = 36.36
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HO2X(53), CHO3X(171); OCX(14), CHO3X(171); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HO2X(53)+OCX(14)=X(1)+CHO3X(171) 1.118000e+17 0.000 52.117
635. HO2X(53) + CHOX(56) ⇔ OX(6) + CH2O2X(66) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.89
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -11.03
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(53), CH2O2X(66); CHOX(56), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(53)+CHOX(56)=OX(6)+CH2O2X(66) 4.400000e+22 0.101 10.134
636. X(1) + SX(172) ⇔ HO2X(53) + CHOX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.13
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -43.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(172), HO2X(53); SX(172), CHOX(56); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(172)=HO2X(53)+CHOX(56) 1.460000e+24 -0.213 12.978
637. HO2X(53) + CO2X(12) ⇔ X(1) + CHO4X(173) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+11.3+12.2+12.6
SurfaceArrhenius(A=(6.84536e+13,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = -8.50
G298 (kcal/mol) = -3.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HO2X(53), CHO4X(173); CO2X(12), CHO4X(173); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HO2X(53)+CO2X(12)=X(1)+CHO4X(173) 6.845362e+17 0.000 11.530
638. HO2X(53) + CO2X(12) ⇔ X(1) + CHO4X(174) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+3.2+6.3+7.9
SurfaceArrhenius(A=(2.80552e+14,'m^3/(mol*s)'), n=-0.547808, Ea=(183.085,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 42.54
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = 43.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HO2X(53), CHO4X(174); CO2X(12), CHO4X(174); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HO2X(53)+CO2X(12)=X(1)+CHO4X(174) 2.805517e+20 -0.548 43.758
639. HO2X(53) + CO2(11) ⇔ CHO4X(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = -31.03
G298 (kcal/mol) = 9.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), CHO4X(173); HO2X(53), CHO4X(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(53)+CO2(11)=CHO4X(173) 1.000e-01 0.000 17.462 STICK
640. HO2X(53) + CO2(11) ⇔ CHO4X(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(209.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 205.1 to 209.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.01
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 57.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), CHO4X(174); HO2X(53), CHO4X(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 205.1 to 209.3 kJ/mol to match endothermicity of reaction. HO2X(53)+CO2(11)=CHO4X(174) 1.000e-01 0.000 50.028 STICK
641. HO2X(53) + CH2OX(55) ⇔ OX(6) + CH3O2X(82) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = -44.42
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(53), CH3O2X(82); CH2OX(55), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(53)+CH2OX(55)=OX(6)+CH3O2X(82) 1.390000e+21 0.101 4.541
642. X(1) + SX(175) ⇔ HO2X(53) + CH2OX(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.09
S298 (cal/mol*K) = -11.10
G298 (kcal/mol) = -9.78
! Template reaction: Surface_Dissociation ! Flux pairs: SX(175), HO2X(53); SX(175), CH2OX(55); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(175)=HO2X(53)+CH2OX(55) 1.460000e+24 -0.213 12.978
643. OX(6) + C2H4OX(65) ⇔ HO2X(53) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.24
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -12.39
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(65), HO2X(53); OX(6), C2H3X(52); ! Estimated using template [O;Donating] for rate rule [O;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction OX(6)+C2H4OX(65)=HO2X(53)+C2H3X(52) 1.000000e+17 0.000 0.000
644. X(1) + SX(176) ⇔ HO2X(53) + C2H3X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.76
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(176), HO2X(53); SX(176), C2H3X(52); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(176)=HO2X(53)+C2H3X(52) 1.460000e+24 -0.213 12.978
645. HO2X(53) + CH2O(30) ⇔ SX(177) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -31.59
G298 (kcal/mol) = 9.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(177); HO2X(53), SX(177); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(53)+CH2O(30)=SX(177) 5.000e-02 0.000 17.462 STICK
646. HO2X(53) + CH2O(30) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(166.813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 162.5 to 166.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.84
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = 47.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(178); HO2X(53), SX(178); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 162.5 to 166.8 kJ/mol to match endothermicity of reaction. HO2X(53)+CH2O(30)=SX(178) 5.000e-02 0.000 39.869 STICK
647. X(1) + X(1) + OOOO(167) ⇔ HO2X(53) + HO2X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -50.05
S298 (cal/mol*K) = -37.59
G298 (kcal/mol) = -38.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OOOO(167), HO2X(53); OOOO(167), HO2X(53); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OOOO(167)=HO2X(53)+HO2X(53) 1.600e-02 0.000 0.000 STICK
648. H(18) + CH2O(138) ⇔ CH3O(37) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -95.59
S298 (cal/mol*K) = -31.75
G298 (kcal/mol) = -86.12
! Template reaction: R_Recombination ! Flux pairs: CH2O(138), CH3O(37); H(18), CH3O(37); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CH2O(138)=CH3O(37) 2.805150e+12 0.315 0.000
650. X(1) + X(1) + CH3O(37) ⇔ OX(48) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(16.1635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 16.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.69
S298 (cal/mol*K) = -36.12
G298 (kcal/mol) = 15.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O(37), OX(48); CH3O(37), CH3X(7); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 16.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3O(37)=OX(48)+CH3X(7) 1.600e-02 0.000 3.863 STICK
651. X(1) + X(1) + CH3O(37) ⇔ HX(5) + CH2OX(179) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.52
S298 (cal/mol*K) = -27.37
G298 (kcal/mol) = -4.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3O(37), CH2OX(179); CH3O(37), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3O(37)=HX(5)+CH2OX(179) 4.800e-02 0.000 0.000 STICK
652. X(1) + CH3O(37) ⇔ CH3OX(49) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -45.53
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -34.13
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CH3OX(49); CH3O(37), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(37)=CH3OX(49) 8.500e-01 0.000 0.000 STICK
653. X(1) + CH3O(37) ⇔ CH3OX(180) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH3OX(180); CH3O(37), CH3OX(180); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH3O(37)=CH3OX(180) 1.000e-01 0.000 6.320 STICK
654. O2(3) + CH3O(37) ⇔ CH3O3(114) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.5+5.2+5.5
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(39.2178,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 34.0 to 39.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.13
S298 (cal/mol*K) = -29.30
G298 (kcal/mol) = 16.87
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), CH3O3(114); O2(3), CH3O3(114); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 34.0 to 39.2 kJ/mol to match endothermicity of reaction. O2(3)+CH3O(37)=CH3O3(114) 3.620000e+12 -0.000 9.373
655. CO(13) + CH3O(37) ⇔ S(181) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-9.6-3.9-0.9
Arrhenius(A=(0.177595,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 3.19
S298 (cal/mol*K) = -31.58
G298 (kcal/mol) = 12.60
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3O(37), S(181); CO(13), S(181); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(13)+CH3O(37)=S(181) 1.775954e+05 2.368 72.970
656. HCO(25) + CH2O(138) ⇔ CO(13) + CH3O(37) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(1.34765e+09,'m^3/(mol*s)'), n=-0.548333, Ea=(1.64222,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -79.81
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -77.03
! Template reaction: CO_Disproportionation ! Flux pairs: CH2O(138), CH3O(37); HCO(25), CO(13); ! Estimated using an average for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CH2O(138)=CO(13)+CH3O(37) 1.347651e+15 -0.548 0.393
657. CO(13) + CH3O(37) ⇔ CH3OCO(90) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training This reaction matched rate rule [COm;O_rad/NonDe] family: R_Addition_COm""")
H298 (kcal/mol) = -16.17
S298 (cal/mol*K) = -31.17
G298 (kcal/mol) = -6.88
! Template reaction: R_Addition_COm ! Flux pairs: CH3O(37), CH3OCO(90); CO(13), CH3OCO(90); ! Matched reaction 9 CH3O + CO <=> C2H3O2 in R_Addition_COm/training ! This reaction matched rate rule [COm;O_rad/NonDe] ! family: R_Addition_COm CO(13)+CH3O(37)=CH3OCO(90) 3.410000e+07 0.000 3.000
658. CO2(11) + CH3O(37) ⇔ S(182) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-14.6-7.1-3.3
Arrhenius(A=(0.116,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 21.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3O(37), S(182); CO2(11), S(182); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+CH3O(37)=S(182) 1.160004e+05 2.499 96.875
659. CO2(11) + CH3O(37) ⇔ S(183) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-9.5-3.6-0.6
Arrhenius(A=(30.7217,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 10.38
S298 (cal/mol*K) = -27.07
G298 (kcal/mol) = 18.45
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3O(37), S(183); CO2(11), S(183); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+CH3O(37)=S(183) 3.072167e+07 1.868 75.750
660. HOCO(74) + CH2O(138) ⇔ CO2(11) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -93.60
S298 (cal/mol*K) = -13.52
G298 (kcal/mol) = -89.58
! Template reaction: Disproportionation ! Flux pairs: CH2O(138), CH3O(37); HOCO(74), CO2(11); ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O(138)=CO2(11)+CH3O(37) 2.157921e+10 0.872 -0.103
661. CHO2(75) + CH2O(138) ⇔ CO2(11) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.04
S298 (cal/mol*K) = -14.42
G298 (kcal/mol) = -102.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O(138)=CO2(11)+CH3O(37) 6.610032e+10 0.573 0.432
662. CO2(11) + CH3O(37) ⇔ S(101) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1-4.7-1.3+0.5
Arrhenius(A=(456070,'m^3/(mol*s)'), n=0, Ea=(199.126,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-Cs] for rate rule [Od_Cdd-O2d;OJ-Cs] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 195.4 to 199.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.70
S298 (cal/mol*K) = -31.07
G298 (kcal/mol) = 55.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(101); CO2(11), S(101); ! Estimated using template [R_R;OJ-Cs] for rate rule [Od_Cdd-O2d;OJ-Cs] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 195.4 to 199.1 kJ/mol to match endothermicity of reaction. CO2(11)+CH3O(37)=S(101) 4.560702e+11 0.000 47.592
663. CO2(11) + CH3O(37) ⇔ S(184) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.7+3.5+3.9
Arrhenius(A=(100000,'m^3/(mol*s)'), n=0, Ea=(43.3741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-Cs] for rate rule [CO2;OJ-Cs] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = -30.99
G298 (kcal/mol) = 14.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(184); CO2(11), S(184); ! Estimated using template [Cd_R;OJ-Cs] for rate rule [CO2;OJ-Cs] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(11)+CH3O(37)=S(184) 1.000000e+11 0.000 10.367
664. OH(20) + CH3O(37) ⇔ CH3OOH(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 103 OH + CH3O <=> CH4O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] family: R_Recombination""")
H298 (kcal/mol) = -44.41
S298 (cal/mol*K) = -35.45
G298 (kcal/mol) = -33.85
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), CH3OOH(98); OH(20), CH3OOH(98); ! Matched reaction 103 OH + CH3O <=> CH4O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! family: R_Recombination OH(20)+CH3O(37)=CH3OOH(98) 2.000000e+13 0.000 0.000
665. CH3(29) + CH3O(37) ⇔ DME(185) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 74 CH3 + CH3O <=> C2H6O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -83.93
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -72.87
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), DME(185); CH3(29), DME(185); ! Matched reaction 74 CH3 + CH3O <=> C2H6O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! family: R_Recombination CH3(29)+CH3O(37)=DME(185) 1.210000e+13 0.000 0.000
666. CH3O(37) + CH3OO(89) ⇔ CH2O(30) + CH3OOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(12.4768,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -64.06
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); CH3OO(89), CH3OOH(98); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3OO(89)=CH2O(30)+CH3OOH(98) 1.247681e+07 2.018 -1.200
667. CH3O(37) + CH3OO(89) ⇔ CH2O2(92) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.8
Arrhenius(A=(7.52891e-08,'m^3/(mol*s)'), n=4.13333, Ea=(27.4212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;O_rad/NonDeC] + [C/H3/O;O_sec_rad] for rate rule [C/H3/O;O_rad/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.21
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -4.48
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); CH3OO(89), CH2O2(92); ! Estimated using average of templates [C_pri;O_rad/NonDeC] + [C/H3/O;O_sec_rad] for rate rule [C/H3/O;O_rad/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3O(37)+CH3OO(89)=CH2O2(92)+CH3OH(36) 7.528910e-02 4.133 6.554
668. CH3O(37) + CH3OO(89) ⇔ COOOC(186) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -30.65
S298 (cal/mol*K) = -37.46
G298 (kcal/mol) = -19.48
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), COOOC(186); CH3OO(89), COOOC(186); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH3O(37)+CH3OO(89)=COOOC(186) 1.810000e+12 -0.000 0.000
669. CH2O(138) + CH2OH(43) ⇔ CH2O(30) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -65.94
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -62.88
! Template reaction: Disproportionation ! Flux pairs: CH2O(138), CH3O(37); CH2OH(43), CH2O(30); ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(138)+CH2OH(43)=CH2O(30)+CH3O(37) 8.490000e+13 0.000 0.000
670. CH2O(138) + CH3O(37) ⇔ CH2O(30) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -74.64
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -72.68
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(138)+CH3O(37)=CH2O(30)+CH3O(37) 5.430000e+13 0.000 0.000
671. CH2O(30) + CH3O(37) ⇔ HCO(25) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 369 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training This reaction matched rate rule [CO_pri;O_rad/NonDeC] family: H_Abstraction""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = -17.64
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); CH2O(30), HCO(25); ! Matched reaction 369 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [CO_pri;O_rad/NonDeC] ! family: H_Abstraction CH2O(30)+CH3O(37)=HCO(25)+CH3OH(36) 1.020000e+11 0.000 2.980
672. CH2O(30) + CH3O(37) ⇔ S(187) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9-3.3-0.4+1.0
Arrhenius(A=(228035,'m^3/(mol*s)'), n=0, Ea=(165.592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 161.2 to 165.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.53
S298 (cal/mol*K) = -35.29
G298 (kcal/mol) = 49.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(187); CH2O(30), S(187); ! Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 161.2 to 165.6 kJ/mol to match endothermicity of reaction. CH2O(30)+CH3O(37)=S(187) 2.280351e+11 0.000 39.577
673. CH2O(30) + CH3O(37) ⇔ S(188) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO-HH_O;O_rad/NonDe] for rate rule [CO-HH_O;OJ-Cs] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.72
S298 (cal/mol*K) = -32.54
G298 (kcal/mol) = -4.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(188); CH2O(30), S(188); ! Estimated using template [CO-HH_O;O_rad/NonDe] for rate rule [CO-HH_O;OJ-Cs] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(30)+CH3O(37)=S(188) 4.245000e-02 3.486 22.640
674. CH3O(37) + CH3O2(93) ⇔ CH2O(30) + CH3OOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.97
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -77.51
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); CH3O2(93), CH3OOH(98); ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3O2(93)=CH2O(30)+CH3OOH(98) 8.670000e+12 0.000 0.000
675. CH2O2(137) + CH3OH(36) ⇔ CH3O(37) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.9+5.3
Arrhenius(A=(7.29932,'m^3/(mol*s)'), n=1.55, Ea=(25.6166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.34
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -9.12
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(137)+CH3OH(36)=CH3O(37)+CH3O2(93) 7.299315e+06 1.550 6.123
676. CH2O2(92) + CH3OH(36) ⇔ CH3O(37) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.3+3.3+4.5
Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.61, Ea=(71.0987,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 198 used for O/H/NonDeC;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeC;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 16.99
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = 17.93
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); CH2O2(92), CH3O2(93); ! From training reaction 198 used for O/H/NonDeC;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeC;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(92)+CH3OH(36)=CH3O(37)+CH3O2(93) 1.500000e-03 4.610 16.993
677. CH3O(37) + CH3O2(93) ⇔ COCOO(189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.63
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -81.11
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), COCOO(189); CH3O2(93), COCOO(189); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH3O(37)+CH3O2(93)=COCOO(189) 1.064770e+11 0.348 0.000
678. HO2(23) + CH3O(37) ⇔ H2O2(24) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(12.4768,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -66.59
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -66.29
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); HO2(23), H2O2(24); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HO2(23)+CH3O(37)=H2O2(24)+CH2O(30) 1.247681e+07 2.018 -1.200
679. HO2(23) + CH3O(37) ⇔ O2(3) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training This reaction matched rate rule [Orad_O_H;O_rad/NonDeC] family: H_Abstraction""")
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -55.13
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); HO2(23), O2(3); ! Matched reaction 200 CH3O-2 + HO2_r12 <=> CH3OH_p + O2 in H_Abstraction/training ! This reaction matched rate rule [Orad_O_H;O_rad/NonDeC] ! family: H_Abstraction HO2(23)+CH3O(37)=O2(3)+CH3OH(36) 1.400000e+11 0.000 0.000
680. HO2(23) + CH3O(37) ⇔ COOO(106) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -30.81
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -20.33
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), COOO(106); HO2(23), COOO(106); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH3O(37)=COOO(106) 1.810000e+12 -0.000 0.000
681. CH3O(37) + CH3O(37) ⇔ CH2O(30) + CH3OH(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); CH3O(37), CH3OH(36); ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3O(37)=CH2O(30)+CH3OH(36) 7.230000e+13 0.000 0.000
682. CH3O(37) + CH3O(37) ⇔ S(107) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.05e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 97 CH3O + CH3O <=> C2H6O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] family: R_Recombination""")
H298 (kcal/mol) = -38.86
S298 (cal/mol*K) = -36.72
G298 (kcal/mol) = -27.92
! Template reaction: R_Recombination ! Flux pairs: CH3O(37), S(107); CH3O(37), S(107); ! Matched reaction 97 CH3O + CH3O <=> C2H6O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! family: R_Recombination CH3O(37)+CH3O(37)=S(107) 9.050000e+11 0.000 0.000
683. X(1) + HOCO(74) ⇔ CHO2X(60) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = -31.50
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(74), CHO2X(60); X(1), CHO2X(60); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(74)=CHO2X(60) 8.500e-01 0.000 0.000 STICK
684. CHO2X(60) ⇔ CHO2X(67) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+9.1+10.2+10.7
SurfaceArrhenius(A=(1.83408e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 9.01
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = 9.76
! Template reaction: Surface_Migration ! Flux pairs: CHO2X(60), CHO2X(67); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHO2X(60)=CHO2X(67) 1.834082e+12 0.000 14.465
685. X(1) + CHO3X(70) ⇔ OX(6) + CHO2X(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+10.0+10.8+11.2
SurfaceArrhenius(A=(2.57e+12,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.82
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 1.99
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(70), CHO2X(60); CHO3X(70), OX(6); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(70)=OX(6)+CHO2X(60) 2.570000e+16 0.000 10.838
686. X(1) + X(1) + C2H4O2(73) ⇔ CHO2X(60) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(21.4671,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 21.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = -26.84
G298 (kcal/mol) = 13.69
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(73), CHO2X(60); C2H4O2(73), CH3X(7); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 21.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O2(73)=CHO2X(60)+CH3X(7) 1.600e-02 0.000 5.131 STICK
687. CHO2X(60) + CH3X(7) ⇔ X(1) + SX(190) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+5.8+8.0+9.1
SurfaceArrhenius(A=(2.24275e+12,'m^2/(mol*s)'), n=0, Ea=(125.494,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 124.2 to 125.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.69
S298 (cal/mol*K) = -14.17
G298 (kcal/mol) = 33.91
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(7), SX(190); CHO2X(60), SX(190); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 124.2 to 125.5 kJ/mol to match endothermicity of reaction. CHO2X(60)+CH3X(7)=X(1)+SX(190) 2.242750e+16 0.000 29.994
688. X(1) + X(1) + CH2O2(63) ⇔ HX(5) + CHO2X(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.36
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = 1.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(63), HX(5); CH2O2(63), CHO2X(60); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O2(63)=HX(5)+CHO2X(60) 8.000e-03 0.000 0.000 STICK
689. HX(5) + CHO2X(60) ⇔ X(1) + CH2O2X(66) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+6.5+8.4+9.4
SurfaceArrhenius(A=(2.24275e+12,'m^2/(mol*s)'), n=0, Ea=(112.278,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 26.84
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = 29.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(5), CH2O2X(66); CHO2X(60), CH2O2X(66); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta HX(5)+CHO2X(60)=X(1)+CH2O2X(66) 2.242750e+16 0.000 26.835
690. CHO2X(60) + CH2X(16) ⇔ OCX(14) + CH3OX(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.19
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -50.20
! Template reaction: Surface_Abstraction ! Flux pairs: CHO2X(60), CH3OX(54); CH2X(16), OCX(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHO2X(60)+CH2X(16)=OCX(14)+CH3OX(54) 1.390000e+21 0.101 4.541
691. X(1) + SX(191) ⇔ CHO2X(60) + CH2X(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.8+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(32.5063,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = 9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(191), CHO2X(60); SX(191), CH2X(16); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(191)=CHO2X(60)+CH2X(16) 7.359755e+22 -0.106 7.769
692. X(1) + SX(192) ⇔ CHX(17) + CHO2X(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.03
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -11.70
! Template reaction: Surface_Dissociation ! Flux pairs: SX(192), CHO2X(60); SX(192), CHX(17); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(192)=CHX(17)+CHO2X(60) 7.359755e+22 -0.106 6.489
693. X(1) + SX(193) ⇔ CX(15) + CHO2X(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.1+14.2+15.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(123.523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 122.2 to 123.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.22
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 28.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(193), CHO2X(60); SX(193), CX(15); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 122.2 to 123.5 kJ/mol to match endothermicity of reaction. X(1)+SX(193)=CX(15)+CHO2X(60) 7.359755e+22 -0.106 29.523
694. X(1) + X(1) + CH2O3(194) ⇔ HOX(8) + CHO2X(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(86.8351,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 86.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.34
S298 (cal/mol*K) = -27.58
G298 (kcal/mol) = 29.56
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(194), CHO2X(60); CH2O3(194), HOX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 86.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(194)=HOX(8)+CHO2X(60) 1.600e-02 0.000 20.754 STICK
695. HOX(8) + CHO2X(60) ⇔ X(1) + SX(172) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8-3.2+2.0+4.6
SurfaceArrhenius(A=(2.24275e+12,'m^2/(mol*s)'), n=0, Ea=(298.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 297.6 to 298.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.14
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = 73.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(8), SX(172); CHO2X(60), SX(172); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 297.6 to 298.3 kJ/mol to match endothermicity of reaction. HOX(8)+CHO2X(60)=X(1)+SX(172) 2.242750e+16 0.000 71.296
696. X(1) + SX(195) ⇔ OCX(14) + CHO2X(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.23
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -40.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(195), CHO2X(60); SX(195), OCX(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(195)=OCX(14)+CHO2X(60) 7.359755e+22 -0.106 6.489
697. OCX(14) + CHO2X(60) ⇔ X(1) + SX(196) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.6-21.3-9.8-4.1
SurfaceArrhenius(A=(1.118e+13,'m^2/(mol*s)'), n=0, Ea=(656.82,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.98
S298 (cal/mol*K) = -21.78
G298 (kcal/mol) = 163.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(60), SX(196); OCX(14), SX(196); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(14)+CHO2X(60)=X(1)+SX(196) 1.118000e+17 0.000 156.984
698. OCX(14) + CH2O2X(66) ⇔ CHOX(56) + CHO2X(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = 9.52
G298 (kcal/mol) = -10.85
! Template reaction: Surface_Abstraction ! Flux pairs: CH2O2X(66), CHO2X(60); OCX(14), CHOX(56); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OCX(14)+CH2O2X(66)=CHOX(56)+CHO2X(60) 2.780000e+21 0.101 4.541
699. X(1) + SX(197) ⇔ CHOX(56) + CHO2X(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.12
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -57.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(197), CHO2X(60); SX(197), CHOX(56); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(197)=CHOX(56)+CHO2X(60) 7.359755e+22 -0.106 6.489
700. CO2X(12) + CHO2X(60) ⇔ X(1) + SX(198) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.0+9.9+10.8
SurfaceArrhenius(A=(3.658e+13,'m^2/(mol*s)'), n=0, Ea=(105.763,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 103.6 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.76
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(60), SX(198); CO2X(12), SX(198); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 103.6 to 105.8 kJ/mol to match endothermicity of reaction. CO2X(12)+CHO2X(60)=X(1)+SX(198) 3.658000e+17 0.000 25.278
701. CO2X(12) + CHO2X(60) ⇔ X(1) + SX(199) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+3.2+6.3+7.9
SurfaceArrhenius(A=(2.80552e+14,'m^3/(mol*s)'), n=-0.547808, Ea=(183.085,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.93
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = 9.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(60), SX(199); CO2X(12), SX(199); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(12)+CHO2X(60)=X(1)+SX(199) 2.805517e+20 -0.548 43.758
702. CO2(11) + CHO2X(60) ⇔ SX(198) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(132.207,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 130.7 to 132.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.23
S298 (cal/mol*K) = -31.38
G298 (kcal/mol) = 40.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), SX(198); CHO2X(60), SX(198); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 130.7 to 132.2 kJ/mol to match endothermicity of reaction. CO2(11)+CHO2X(60)=SX(198) 1.000e-01 0.000 31.598 STICK
703. CO2(11) + CHO2X(60) ⇔ SX(199) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.40
S298 (cal/mol*K) = -28.09
G298 (kcal/mol) = 22.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(11), SX(199); CHO2X(60), SX(199); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(11)+CHO2X(60)=SX(199) 1.000e-01 0.000 17.462 STICK
704. CHO2X(60) + CH2OX(55) ⇔ OCX(14) + CH3O2X(82) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.02
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -22.53
! Template reaction: Surface_Abstraction ! Flux pairs: CHO2X(60), CH3O2X(82); CH2OX(55), OCX(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHO2X(60)+CH2OX(55)=OCX(14)+CH3O2X(82) 1.390000e+21 0.101 4.541
705. X(1) + SX(200) ⇔ CHO2X(60) + CH2OX(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+16.1+16.9+17.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(47.002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 46.7 to 47.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.15
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = 9.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(200), CHO2X(60); SX(200), CH2OX(55); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 46.7 to 47.0 kJ/mol to match endothermicity of reaction. X(1)+SX(200)=CHO2X(60)+CH2OX(55) 7.359755e+22 -0.106 11.234
706. OCX(14) + C2H4OX(65) ⇔ CHO2X(60) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.15
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -34.27
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(65), CHO2X(60); OCX(14), C2H3X(52); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction OCX(14)+C2H4OX(65)=CHO2X(60)+C2H3X(52) 1.390000e+21 0.101 4.541
707. X(1) + SX(201) ⇔ CHO2X(60) + C2H3X(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -23.09
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -24.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(201), CHO2X(60); SX(201), C2H3X(52); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(201)=CHO2X(60)+C2H3X(52) 7.359755e+22 -0.106 6.489
708. CHO2X(60) + CH2O(30) ⇔ SX(202) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 9.49
S298 (cal/mol*K) = -41.96
G298 (kcal/mol) = 22.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(202); CHO2X(60), SX(202); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO2X(60)+CH2O(30)=SX(202) 5.000e-02 0.000 17.462 STICK
709. CHO2X(60) + CH2O(30) ⇔ SX(203) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -27.69
S298 (cal/mol*K) = -45.80
G298 (kcal/mol) = -14.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(30), SX(203); CHO2X(60), SX(203); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO2X(60)+CH2O(30)=SX(203) 5.000e-02 0.000 17.462 STICK
710. X(1) + X(1) + CH2O4(204) ⇔ HO2X(53) + CHO2X(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(116.853,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 116.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.76
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 36.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O4(204), CHO2X(60); CH2O4(204), HO2X(53); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 116.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O4(204)=HO2X(53)+CHO2X(60) 8.000e-03 0.000 27.929 STICK
711. HO2X(53) + CHO2X(60) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8-3.2+2.0+4.6
SurfaceArrhenius(A=(2.24275e+12,'m^2/(mol*s)'), n=0, Ea=(298.623,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 295.4 to 298.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.60
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 73.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HO2X(53), SX(205); CHO2X(60), SX(205); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 295.4 to 298.6 kJ/mol to match endothermicity of reaction. HO2X(53)+CHO2X(60)=X(1)+SX(205) 2.242750e+16 0.000 71.373
712. X(1) + X(1) + S(206) ⇔ CHO2X(60) + CHO2X(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(8.54699,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 8.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.70
S298 (cal/mol*K) = -22.17
G298 (kcal/mol) = 9.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(206), CHO2X(60); S(206), CHO2X(60); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 8.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(206)=CHO2X(60)+CHO2X(60) 1.600e-02 0.000 2.043 STICK
713. CHO2X(60) + CHO2X(60) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.8+9.3+10.1
SurfaceArrhenius(A=(2.24275e+12,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 4.84
S298 (cal/mol*K) = -19.09
G298 (kcal/mol) = 10.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(60), SX(207); CHO2X(60), SX(207); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHO2X(60)+CHO2X(60)=X(1)+SX(207) 2.242750e+16 0.000 20.985
715. H(18) + CH2O(208) ⇔ CH2OH(43) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -107.77
S298 (cal/mol*K) = -27.56
G298 (kcal/mol) = -99.56
! Template reaction: Birad_R_Recombination ! Flux pairs: H(18), CH2OH(43); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(18)+CH2O(208)=CH2OH(43) 1.000000e+13 0.000 0.000
716. H(18) + CH2O(138) ⇔ CH2OH(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -104.29
S298 (cal/mol*K) = -28.04
G298 (kcal/mol) = -95.93
! Template reaction: R_Recombination ! Flux pairs: H(18), CH2OH(43); CH2O(138), CH2OH(43); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CH2O(138)=CH2OH(43) 2.805150e+12 0.315 0.000
717. X(1) + X(1) + CH2OH(43) ⇔ HOX(8) + CH2X(87) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(52.1997,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.18
S298 (cal/mol*K) = -35.83
G298 (kcal/mol) = 23.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2OH(43), HOX(8); CH2OH(43), CH2X(87); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2OH(43)=HOX(8)+CH2X(87) 1.600e-02 0.000 12.476 STICK
718. X(1) + X(1) + CH2OH(43) ⇔ HX(5) + CH2OX(139) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(7.36085,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 7.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.94
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = 11.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2OH(43), CH2OX(139); CH2OH(43), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 7.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2OH(43)=HX(5)+CH2OX(139) 1.600e-02 0.000 1.759 STICK
719. X(1) + X(1) + CH2OH(43) ⇔ HX(5) + CH2OX(209) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(4.96138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 5.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.17
S298 (cal/mol*K) = -32.31
G298 (kcal/mol) = 10.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2OH(43), CH2OX(209); CH2OH(43), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 5.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2OH(43)=HX(5)+CH2OX(209) 3.200e-02 0.000 1.186 STICK
720. X(1) + CH2OH(43) ⇔ CH3OX(54) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -65.96
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -53.52
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CH3OX(54); CH2OH(43), CH3OX(54); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2OH(43)=CH3OX(54) 8.500e-01 0.000 0.000 STICK
721. X(1) + CH2OH(43) ⇔ CH3OX(210) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH3OX(210); CH2OH(43), CH3OX(210); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH2OH(43)=CH3OX(210) 1.000e-01 0.000 6.320 STICK
722. HO2(23) + CH2O(208) ⇔ O2(3) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.52
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -56.79
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CH2O(208), CH2OH(43); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(23)+CH2O(208)=O2(3)+CH2OH(43) 4.949747e+10 0.000 -1.637
723. O2(3) + CH2OH(43) ⇔ CH3O3(164) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -25.28
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), CH3O3(164); O2(3), CH3O3(164); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(3)+CH2OH(43)=CH3O3(164) 2.129540e+11 0.348 0.000
724. CO(13) + CH2OH(43) ⇔ S(211) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -7.11
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = 3.40
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2OH(43), S(211); CO(13), S(211); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(13)+CH2OH(43)=S(211) 5.919848e+04 2.368 72.970
725. HCO(25) + CH2O(208) ⇔ CO(13) + CH2OH(43) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -92.00
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -90.46
! Template reaction: CO_Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); HCO(25), CO(13); ! Estimated using an average for rate rule [Y_1centerbirad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CH2O(208)=CO(13)+CH2OH(43) 3.010000e+13 0.000 0.000
726. HCO(25) + CH2O(138) ⇔ CO(13) + CH2OH(43) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(1.34765e+09,'m^3/(mol*s)'), n=-0.548333, Ea=(1.64222,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -88.51
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -86.83
! Template reaction: CO_Disproportionation ! Estimated using an average for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CH2O(138)=CO(13)+CH2OH(43) 1.347651e+15 -0.548 0.393
727. CO(13) + CH2OH(43) ⇔ S(212) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.5+5.8
Arrhenius(A=(649.393,'m^3/(mol*s)'), n=1.10167, Ea=(24.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -8.99
S298 (cal/mol*K) = -35.52
G298 (kcal/mol) = 1.59
! Template reaction: R_Addition_COm ! Flux pairs: CH2OH(43), S(212); CO(13), S(212); ! Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: R_Addition_COm CO(13)+CH2OH(43)=S(212) 6.493927e+08 1.102 5.893
728. H2(4) + CH2O(208) ⇔ H(18) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.57
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -2.39
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CH2O(208)=H(18)+CH2OH(43) 2.317758e+11 0.750 21.325
729. HOCO(74) + CH2O(208) ⇔ CO2(11) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -105.79
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -103.01
! Template reaction: Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); HOCO(74), CO2(11); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O(208)=CO2(11)+CH2OH(43) 1.638813e+11 0.562 -0.135
730. HOCO(74) + CH2O(138) ⇔ CO2(11) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.1+7.2
Arrhenius(A=(21579.2,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.30
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -99.38
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CH2O(138)=CO2(11)+CH2OH(43) 2.157921e+10 0.872 -0.103
731. CHO2(75) + CH2O(208) ⇔ CO2(11) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -119.23
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -116.18
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O(208)=CO2(11)+CH2OH(43) 6.925605e+10 0.677 -0.234
732. CHO2(75) + CH2O(138) ⇔ CO2(11) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.7
Arrhenius(A=(66100.3,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.74
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -112.55
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+CH2O(138)=CO2(11)+CH2OH(43) 6.610032e+10 0.573 0.432
733. CO2(11) + CH2OH(43) ⇔ S(213) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+1.8+3.1+3.8
Arrhenius(A=(364.868,'m^3/(mol*s)'), n=0.88, Ea=(64.6785,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.5 to 64.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.23
S298 (cal/mol*K) = -35.48
G298 (kcal/mol) = 24.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(213); CO2(11), S(213); ! Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 59.5 to 64.7 kJ/mol to match endothermicity of reaction. CO2(11)+CH2OH(43)=S(213) 3.648676e+08 0.880 15.459
734. CO2(11) + CH2OH(43) ⇔ S(214) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.4+3.9+4.7
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(67.1156,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Ea raised from 61.7 to 67.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.75
S298 (cal/mol*K) = -31.88
G298 (kcal/mol) = 24.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(214); CO2(11), S(214); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond ! Ea raised from 61.7 to 67.1 kJ/mol to match endothermicity of reaction. CO2(11)+CH2OH(43)=S(214) 8.040000e+06 1.680 16.041
735. OH(20) + CH2OH(43) ⇔ H2O(10) + CH2O(208) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = 1.27
G298 (kcal/mol) = -11.37
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CH2OH(43), CH2O(208); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+CH2OH(43)=H2O(10)+CH2O(208) 6.000000e+13 0.000 0.000
736. OH(20) + CH2OH(43) ⇔ CH4O2(215) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.56
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = -86.00
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), CH4O2(215); OH(20), CH4O2(215); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH2OH(43)=CH4O2(215) 7.700000e+13 0.000 0.000
737. CH2O(208) + CH4(2) ⇔ CH3(29) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -3.26
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2O(208)+CH4(2)=CH3(29)+CH2OH(43) 2.006512e+11 0.833 15.521
738. CH3(29) + CH2OH(43) ⇔ C2H6O(216) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -87.73
S298 (cal/mol*K) = -37.89
G298 (kcal/mol) = -76.44
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), C2H6O(216); CH3(29), C2H6O(216); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3(29)+CH2OH(43)=C2H6O(216) 1.043690e+11 0.705 0.000
739. CH2OH(43) + CH3OO(89) ⇔ CH2O(30) + CH3OOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.48
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -54.26
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); CH3OO(89), CH3OOH(98); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(43)+CH3OO(89)=CH2O(30)+CH3OOH(98) 1.210000e+13 0.000 0.000
740. CH2O2(92) + CH3OH(36) ⇔ CH2OH(43) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+1.9+3.6+4.6
Arrhenius(A=(4.19423e-09,'m^3/(mol*s)'), n=4.38055, Ea=(55.7194,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;C_pri_rad] for rate rule [C/H3/O;C_rad/H2/O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = -5.32
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CH2O2(92), CH3OO(89); ! Estimated using template [C_pri;C_pri_rad] for rate rule [C/H3/O;C_rad/H2/O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(92)+CH3OH(36)=CH2OH(43)+CH3OO(89) 4.194233e-03 4.381 13.317
741. CH2O(208) + CH3OOH(98) ⇔ CH2OH(43) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -21.65
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O(208)+CH3OOH(98)=CH2OH(43)+CH3OO(89) 8.700000e+12 0.000 4.750
742. CH2OH(43) + CH3OO(89) ⇔ COOCO(217) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -76.16
S298 (cal/mol*K) = -43.16
G298 (kcal/mol) = -63.30
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), COOCO(217); CH3OO(89), COOCO(217); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(43)+CH3OO(89)=COOCO(217) 1.064770e+11 0.348 0.000
743. O(19) + CH2OH(43) ⇔ CH3O2(126) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -96.28
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = -86.69
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CH3O2(126); CH2OH(43), CH3O2(126); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(19)+CH2OH(43)=CH3O2(126) 1.667731e+09 1.126 -1.983
744. OH(20) + CH2O(208) ⇔ O(19) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.97
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -3.29
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); CH2O(208), CH2OH(43); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(20)+CH2O(208)=O(19)+CH2OH(43) 2.033255e+08 1.437 14.527
745. CH2O(208) + CH2OH(43) ⇔ CH2O(30) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.31
! Template reaction: Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); CH2OH(43), CH2O(30); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2OH(43)=CH2O(30)+CH2OH(43) 1.045868e+13 0.000 0.000
746. CH2O(138) + CH2OH(43) ⇔ CH2O(30) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.64
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -72.68
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(138)+CH2OH(43)=CH2O(30)+CH2OH(43) 8.490000e+13 0.000 0.000
747. CH2O(208) + CH3O(37) ⇔ CH2O(30) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -86.83
S298 (cal/mol*K) = -2.38
G298 (kcal/mol) = -86.12
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(208)+CH3O(37)=CH2O(30)+CH2OH(43) 4.470382e+12 0.375 -0.222
748. CH2O(138) + CH3O(37) ⇔ CH2O(30) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -83.34
S298 (cal/mol*K) = -2.87
G298 (kcal/mol) = -82.49
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(138)+CH3O(37)=CH2O(30)+CH2OH(43) 5.430000e+13 0.000 0.000
749. CH2O(30) + CH2OH(43) ⇔ HCO(25) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -7.83
! Template reaction: H_Abstraction ! Flux pairs: CH2OH(43), CH3OH(36); CH2O(30), HCO(25); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(30)+CH2OH(43)=HCO(25)+CH3OH(36) 1.298364e+01 3.380 9.040
750. CH2O(30) + CH2OH(43) ⇔ S(218) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.3+5.2+5.7
Arrhenius(A=(0.651975,'m^3/(mol*s)'), n=2.025, Ea=(30.5746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.56
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = -1.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(218); CH2O(30), S(218); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(30)+CH2OH(43)=S(218) 6.519745e+05 2.025 7.307
751. CH2O(30) + CH2OH(43) ⇔ S(219) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+4.9
Arrhenius(A=(0.0976671,'m^3/(mol*s)'), n=1.99293, Ea=(23.8335,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 2.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(219); CH2O(30), S(219); ! Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(30)+CH2OH(43)=S(219) 9.766712e+04 1.993 5.696
752. CH2OH(43) + CH3O2(93) ⇔ CH2O(30) + CH3OOH(98) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -69.27
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -67.71
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); CH3O2(93), CH3OOH(98); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(43)+CH3O2(93)=CH2O(30)+CH3OOH(98) 4.820000e+12 0.000 0.000
753. CH2O2(137) + CH3OH(36) ⇔ CH2OH(43) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -18.92
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(137)+CH3OH(36)=CH2OH(43)+CH3O2(93) 2.100000e+13 0.000 5.305
754. CH2O2(92) + CH3OH(36) ⇔ CH2OH(43) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.8+4.4+5.4
Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(43.2877,'kJ/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K'), comment="""From training reaction 197 used for C/H3/O;O_rad/NonDeO Exact match found for rate rule [C/H3/O;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = 8.29
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 8.13
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CH2O2(92), CH3O2(93); ! From training reaction 197 used for C/H3/O;O_rad/NonDeO ! Exact match found for rate rule [C/H3/O;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(92)+CH3OH(36)=CH2OH(43)+CH3O2(93) 3.500000e-04 4.850 10.346
755. CH2O(208) + CH3OOH(98) ⇔ CH2OH(43) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.86
S298 (cal/mol*K) = -0.86
G298 (kcal/mol) = -8.61
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O(208)+CH3OOH(98)=CH2OH(43)+CH3O2(93) 2.100000e+13 0.000 5.305
756. CH2OH(43) + CH3O2(93) ⇔ OCCOO(220) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.86
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -79.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), OCCOO(220); CH3O2(93), OCCOO(220); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(43)+CH3O2(93)=OCCOO(220) 1.043690e+11 0.705 0.000
757. HO2(23) + CH2OH(43) ⇔ H2O2(24) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeO;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -57.89
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -56.49
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); HO2(23), H2O2(24); ! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeO;O_Csrad] ! family: Disproportionation HO2(23)+CH2OH(43)=H2O2(24)+CH2O(30) 1.210000e+13 0.000 0.000
758. H2O2(24) + CH2O(208) ⇔ HO2(23) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.24
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -19.82
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CH2O(208), CH2OH(43); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CH2O(208)=HO2(23)+CH2OH(43) 1.419702e+07 1.661 8.142
759. HO2(23) + CH2OH(43) ⇔ CH4O3(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -74.32
S298 (cal/mol*K) = -40.09
G298 (kcal/mol) = -62.37
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), CH4O3(148); HO2(23), CH4O3(148); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH2OH(43)=CH4O3(148) 1.064770e+11 0.348 0.000
760. CH2OH(43) + CH3O(37) ⇔ CH2O(30) + CH3OH(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); CH3O(37), CH3OH(36); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH2OH(43)+CH3O(37)=CH2O(30)+CH3OH(36) 2.410000e+13 0.000 0.000 DUPLICATE
761. CH2OH(43) + CH3O(37) ⇔ CH2O(30) + CH3OH(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); CH2OH(43), CH3OH(36); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH2OH(43)+CH3O(37)=CH2O(30)+CH3OH(36) 2.410000e+13 0.000 0.000 DUPLICATE
762. CH2O(208) + CH3OH(36) ⇔ CH2OH(43) + CH3O(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.9+5.3
Arrhenius(A=(7.29932,'m^3/(mol*s)'), n=1.55, Ea=(25.6166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.58
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -1.66
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O(208)+CH3OH(36)=CH2OH(43)+CH3O(37) 7.299315e+06 1.550 6.123
763. CH2OH(43) + CH3O(37) ⇔ COCO(221) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -78.24
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), COCO(221); CH3O(37), COCO(221); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(43)+CH3O(37)=COCO(221) 1.064770e+11 0.348 0.000
764. CH2OH(43) + CH2OH(43) ⇔ CH2O(30) + CH3OH(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); CH2OH(43), CH3OH(36); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(43)+CH2OH(43)=CH2O(30)+CH3OH(36) 4.820000e+12 0.000 0.000
765. CH2O(208) + CH3OH(36) ⇔ CH2OH(43) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.28
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -11.47
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O(208)+CH3OH(36)=CH2OH(43)+CH2OH(43) 2.100000e+13 0.000 5.305
766. CH2OH(43) + CH2OH(43) ⇔ OCCO(222) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.0
Arrhenius(A=(52184.5,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -87.68
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -75.81
! Template reaction: R_Recombination ! Flux pairs: CH2OH(43), OCCO(222); CH2OH(43), OCCO(222); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(43)+CH2OH(43)=OCCO(222) 5.218450e+10 0.705 0.000
767. HO3X(169) + CX(15) ⇔ OX(6) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -66.92
S298 (cal/mol*K) = -18.14
G298 (kcal/mol) = -61.51
! Template reaction: Surface_Abstraction ! Flux pairs: HO3X(169), CHO2X(61); CX(15), OX(6); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HO3X(169)+CX(15)=OX(6)+CHO2X(61) 2.430000e+21 -0.312 28.418
768. CHO2X(61) + CH4X(47) ⇔ SX(170) + CH3X(7) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+2.0+5.4+7.2
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(190.219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 189.3 to 190.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.23
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 49.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 189.3 to 190.2 kJ/mol to match endothermicity of reaction. CHO2X(61)+CH4X(47)=SX(170)+CH3X(7) 1.220703e+15 0.937 45.463
769. CHO2X(61) + CH4X(47) ⇔ HX(5) + SX(176) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.2+5.6+7.3
SurfaceArrhenius(A=(1.2207e+09,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.14
S298 (cal/mol*K) = -17.33
G298 (kcal/mol) = 42.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHO2X(61)+CH4X(47)=HX(5)+SX(176) 1.220703e+15 0.937 44.539
770. CH2X(16) + SX(170) ⇔ CHO2X(61) + CH3X(7) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.16
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -47.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(170), CH3X(7); CH2X(16), CHO2X(61); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(16)+SX(170)=CHO2X(61)+CH3X(7) 1.390000e+21 0.101 4.541
771. X(1) + SX(176) ⇔ CHO2X(61) + CH3X(7) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.33
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -40.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(176), CH3X(7); SX(176), CHO2X(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(176)=CHO2X(61)+CH3X(7) 7.359755e+22 -0.106 6.489
772. X(1) + SX(170) ⇔ HX(5) + CHO2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.42
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -47.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(170), HX(5); SX(170), CHO2X(61); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(170)=HX(5)+CHO2X(61) 3.710000e+21 0.000 0.000
773. CX(15) + SX(121) ⇔ CHO2X(61) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.15
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -24.72
! Template reaction: Surface_Abstraction ! Flux pairs: SX(121), CHO2X(61); CX(15), CH2X(16); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(121)=CHO2X(61)+CH2X(16) 2.430000e+21 -0.312 28.418
774. CHX(17) + SX(170) ⇔ CHO2X(61) + CH2X(16) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.82
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -27.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(170), CH2X(16); CHX(17), CHO2X(61); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(17)+SX(170)=CHO2X(61)+CH2X(16) 4.400000e+22 0.101 10.134
775. CX(15) + SX(170) ⇔ CHX(17) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -52.44
! Template reaction: Surface_Abstraction ! Flux pairs: SX(170), CHO2X(61); CX(15), CHX(17); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(170)=CHX(17)+CHO2X(61) 2.430000e+21 -0.312 28.418 DUPLICATE
776. CX(15) + SX(170) ⇔ CHX(17) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -52.44
! Template reaction: Surface_Abstraction ! Flux pairs: SX(170), CHX(17); CX(15), CHO2X(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(170)=CHX(17)+CHO2X(61) 2.430000e+21 -0.312 28.418 DUPLICATE
777. HOX(8) + CHO2X(61) ⇔ OX(6) + SX(170) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+10.4+13.3+14.7
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(163.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 161.9 to 163.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.70
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = 37.58
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(8), SX(170); CHO2X(61), OX(6); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 161.9 to 163.8 kJ/mol to match endothermicity of reaction. HOX(8)+CHO2X(61)=OX(6)+SX(170) 4.400000e+22 0.101 39.145
778. X(1) + SX(172) ⇔ HOX(8) + CHO2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -30.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(172), HOX(8); SX(172), CHO2X(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(172)=HOX(8)+CHO2X(61) 1.460000e+24 -0.213 12.978
779. CX(15) + CHO3X(71) ⇔ OCX(14) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.52
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = -54.24
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(71), CHO2X(61); CX(15), OCX(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+CHO3X(71)=OCX(14)+CHO2X(61) 2.430000e+21 -0.312 28.418
780. H2OX(9) + CHO2X(61) ⇔ HOX(8) + SX(170) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-1.7+2.9+5.2
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(254.22,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 254.2 to 254.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.75
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 62.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 254.2 to 254.2 kJ/mol to match endothermicity of reaction. H2OX(9)+CHO2X(61)=HOX(8)+SX(170) 6.103515e+14 0.937 60.760
781. H2OX(9) + CHO2X(61) ⇔ HX(5) + SX(172) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 43.20
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = 44.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2OX(9)+CHO2X(61)=HX(5)+SX(172) 6.103515e+14 0.937 44.539
782. CX(15) + SX(172) ⇔ CHOX(56) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.90
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -61.40
! Template reaction: Surface_Abstraction ! Flux pairs: SX(172), CHO2X(61); CX(15), CHOX(56); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(172)=CHOX(56)+CHO2X(61) 2.430000e+21 -0.312 28.418 DUPLICATE
783. CX(15) + SX(172) ⇔ CHOX(56) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.90
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -61.40
! Template reaction: Surface_Abstraction ! Flux pairs: SX(172), CHOX(56); CX(15), CHO2X(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(172)=CHOX(56)+CHO2X(61) 2.430000e+21 -0.312 28.418 DUPLICATE
784. CX(15) + SX(175) ⇔ CHO2X(61) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.86
S298 (cal/mol*K) = -19.62
G298 (kcal/mol) = -28.02
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), CHO2X(61); CX(15), CH2OX(55); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(175)=CHO2X(61)+CH2OX(55) 2.430000e+21 -0.312 28.418
785. CHX(17) + SX(172) ⇔ CHO2X(61) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.84
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -34.32
! Template reaction: Surface_Abstraction ! Flux pairs: SX(172), CH2OX(55); CHX(17), CHO2X(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(17)+SX(172)=CHO2X(61)+CH2OX(55) 4.400000e+22 0.101 10.134
786. CHOX(56) + SX(170) ⇔ CHO2X(61) + CH2OX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.89
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -25.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(170), CH2OX(55); CHOX(56), CHO2X(61); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX(56)+SX(170)=CHO2X(61)+CH2OX(55) 4.400000e+22 0.101 10.134
787. CX(15) + SX(176) ⇔ CHO2X(61) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.53
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = -58.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(176), CHO2X(61); CX(15), C2H3X(52); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(176)=CHO2X(61)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
788. CX(15) + SX(176) ⇔ CHO2X(61) + C2H3X(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.53
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = -58.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(176), C2H3X(52); CX(15), CHO2X(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(15)+SX(176)=CHO2X(61)+C2H3X(52) 2.430000e+21 -0.312 28.418 DUPLICATE
789. H2X(64) + CHO2X(61) ⇔ HX(5) + SX(170) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+1.9+5.3+7.0
SurfaceArrhenius(A=(6.10352e+08,'m^3/(mol*s)'), n=0.936633, Ea=(186.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.26
S298 (cal/mol*K) = -13.15
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(64)+CHO2X(61)=HX(5)+SX(170) 6.103515e+14 0.937 44.539
790. HO2X(53) + CHO2X(61) ⇔ OX(6) + SX(172) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.30
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -13.81
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(53), SX(172); CHO2X(61), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(53)+CHO2X(61)=OX(6)+SX(172) 4.400000e+22 0.101 10.134
791. X(1) + SX(223) ⇔ HO2X(53) + CHO2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.27
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = -40.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(223), HO2X(53); SX(223), CHO2X(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(223)=HO2X(53)+CHO2X(61) 2.920000e+24 -0.213 12.978
792. OCX(14) + SX(172) ⇔ CHO2X(60) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.61
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = -8.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(172), CHO2X(60); OCX(14), CHO2X(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction OCX(14)+SX(172)=CHO2X(60)+CHO2X(61) 1.390000e+21 0.101 4.541
793. X(1) + SX(224) ⇔ CHO2X(60) + CHO2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.38
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -34.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(224), CHO2X(60); SX(224), CHO2X(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(224)=CHO2X(60)+CHO2X(61) 7.359755e+22 -0.106 6.489
794. CX(15) + SX(223) ⇔ CHO2X(61) + CHO2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.04
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -59.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(223), CHO2X(61); CX(15), CHO2X(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(15)+SX(223)=CHO2X(61)+CHO2X(61) 4.860000e+21 -0.312 28.418
795. H(18) + CO(225) ⇔ HCO(25) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -149.21
S298 (cal/mol*K) = -30.61
G298 (kcal/mol) = -140.09
! Template reaction: Birad_R_Recombination ! Flux pairs: H(18), HCO(25); CO(225), HCO(25); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(18)+CO(225)=HCO(25) 1.000000e+13 0.000 0.000
796. X(1) + X(1) + HCO(25) ⇔ HX(5) + COX(226) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(171.452,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.10
S298 (cal/mol*K) = -28.51
G298 (kcal/mol) = 49.60
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCO(25), COX(226); HCO(25), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 171.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCO(25)=HX(5)+COX(226) 1.600e-02 0.000 40.978 STICK
797. X(1) + HCO(25) ⇔ CHOX(57) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -65.23
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -54.68
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CHOX(57); HCO(25), CHOX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(25)=CHOX(57) 8.500e-01 0.000 0.000 STICK
798. X(1) + HCO(25) ⇔ HCOX(227) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), HCOX(227); HCO(25), HCOX(227); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+HCO(25)=HCOX(227) 1.000e-01 0.000 6.320 STICK
799. CH2O(208) + CH3(29) ⇔ HCO(25) + CH4(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.77
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -92.35
! Template reaction: Disproportionation ! Flux pairs: CH3(29), CH4(2); CH2O(208), HCO(25); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(208)+CH3(29)=HCO(25)+CH4(2) 6.076685e+06 1.928 -1.140
800. HO2(23) + CO(225) ⇔ O2(3) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -99.96
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -97.32
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CO(225), HCO(25); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(23)+CO(225)=O2(3)+HCO(25) 4.949747e+10 0.000 -1.637
802. HCO(25) + CH3X(7) ⇔ SX(228) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.66
S298 (cal/mol*K) = -31.30
G298 (kcal/mol) = 14.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(228); CH3X(7), SX(228); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO(25)+CH3X(7)=SX(228) 5.000e-02 0.000 17.462 STICK
803. HCO(25) + CH3X(7) ⇔ SX(229) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(109.25,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.1 to 109.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.60
S298 (cal/mol*K) = -33.05
G298 (kcal/mol) = 35.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(229); CH3X(7), SX(229); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.1 to 109.2 kJ/mol to match endothermicity of reaction. HCO(25)+CH3X(7)=SX(229) 5.000e-02 0.000 26.111 STICK
804. HX(5) + HCO(25) ⇔ CH2OX(139) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.64
S298 (cal/mol*K) = -28.32
G298 (kcal/mol) = 22.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), CH2OX(139); HX(5), CH2OX(139); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+HCO(25)=CH2OX(139) 5.000e-02 0.000 17.462 STICK
805. HX(5) + HCO(25) ⇔ CH2OX(209) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.87
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 21.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), CH2OX(209); HX(5), CH2OX(209); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+HCO(25)=CH2OX(209) 5.000e-02 0.000 17.462 STICK
806. HOX(8) + HCO(25) ⇔ SX(230) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 7.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(230); HOX(8), SX(230); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+HCO(25)=SX(230) 5.000e-02 0.000 17.462 STICK
807. HOX(8) + HCO(25) ⇔ SX(141) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.022,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.8 to 280.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.15
S298 (cal/mol*K) = -30.28
G298 (kcal/mol) = 75.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(141); HOX(8), SX(141); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.8 to 280.0 kJ/mol to match endothermicity of reaction. HOX(8)+HCO(25)=SX(141) 5.000e-02 0.000 66.927 STICK
808. CO(225) + HCO(25) ⇔ CO(13) + HCO(25) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -133.44
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -130.99
! Template reaction: CO_Disproportionation ! Flux pairs: CO(225), HCO(25); HCO(25), CO(13); ! Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CO(225)+HCO(25)=CO(13)+HCO(25) 3.010000e+13 0.000 0.000
809. CO(13) + HCO(25) ⇔ OCHCO(231) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.1+4.5+4.7
Arrhenius(A=(1090.3,'m^3/(mol*s)'), n=0.636121, Ea=(16.7454,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;Y_rad] for rate rule [COm;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_COm""")
H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = -32.22
G298 (kcal/mol) = 10.99
! Template reaction: R_Addition_COm ! Flux pairs: HCO(25), OCHCO(231); CO(13), OCHCO(231); ! Estimated using template [COm;Y_rad] for rate rule [COm;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_COm CO(13)+HCO(25)=OCHCO(231) 1.090300e+09 0.636 4.002
810. OH(20) + CH2O(208) ⇔ H2O(10) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.47
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -106.98
! Template reaction: Disproportionation ! Flux pairs: OH(20), H2O(10); CH2O(208), HCO(25); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(20)+CH2O(208)=H2O(10)+HCO(25) 2.400000e+06 2.000 -1.190
811. H(18) + CH2O(208) ⇔ H2(4) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.6+7.7
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.91
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -93.23
! Template reaction: Disproportionation ! Flux pairs: H(18), H2(4); CH2O(208), HCO(25); ! Estimated using an average for rate rule [H_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation H(18)+CH2O(208)=H2(4)+HCO(25) 4.800000e+08 1.500 -0.890
812. H2(4) + CO(225) ⇔ H(18) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.00
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -42.92
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); CO(225), HCO(25); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CO(225)=H(18)+HCO(25) 2.317758e+11 0.750 21.325
813. CO(225) + HOCO(74) ⇔ CO2(11) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -147.23
S298 (cal/mol*K) = -12.37
G298 (kcal/mol) = -143.54
! Template reaction: Disproportionation ! Flux pairs: CO(225), HCO(25); HOCO(74), CO2(11); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CO(225)+HOCO(74)=CO2(11)+HCO(25) 1.638813e+11 0.562 -0.135
814. CO(225) + CHO2(75) ⇔ CO2(11) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -160.67
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -156.71
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(225)+CHO2(75)=CO2(11)+HCO(25) 6.925605e+10 0.677 -0.234
815. CO2(11) + HCO(25) ⇔ C2HO3(232) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = -25.70
G298 (kcal/mol) = 26.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), C2HO3(232); CO2(11), C2HO3(232); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(11)+HCO(25)=C2HO3(232) 1.040000e+12 0.000 22.450
816. CO2(11) + HCO(25) ⇔ C2HO3(233) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0-2.1+0.5+1.8
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(150.316,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.98
S298 (cal/mol*K) = -27.89
G298 (kcal/mol) = 43.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), C2HO3(233); CO2(11), C2HO3(233); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction. CO2(11)+HCO(25)=C2HO3(233) 5.200000e+11 0.000 35.926
817. O(19) + CH2O(208) ⇔ OH(20) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -92.51
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -92.32
! Template reaction: Disproportionation ! Flux pairs: O(19), OH(20); CH2O(208), HCO(25); ! Estimated using an average for rate rule [O_atom_triplet;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation O(19)+CH2O(208)=OH(20)+HCO(25) 3.300000e+08 1.500 -0.890
818. H2O(10) + CO(225) ⇔ OH(20) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.4+4.9+5.7
Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [O_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.45
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -29.16
! Template reaction: H_Abstraction ! Flux pairs: H2O(10), OH(20); CO(225), HCO(25); ! Estimated using an average for rate rule [O_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O(10)+CO(225)=OH(20)+HCO(25) 5.260000e+09 1.200 17.830
819. OH(20) + HCO(25) ⇔ CH2O2(63) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: HCO(25), CH2O2(63); OH(20), CH2O2(63); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+HCO(25)=CH2O2(63) 7.700000e+13 0.000 0.000
820. CH2(T)(28) + CH2O(208) ⇔ HCO(25) + CH3(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.22
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -98.35
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(28), CH3(29); CH2O(208), HCO(25); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CH2_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2(T)(28)+CH2O(208)=HCO(25)+CH3(29) 3.300000e+08 1.500 -0.890
821. CO(225) + CH4(2) ⇔ HCO(25) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -44.14
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -43.79
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); CO(225), HCO(25); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CO(225)+CH4(2)=HCO(25)+CH3(29) 2.006512e+11 0.833 15.521
822. HCO(25) + CH3OO(89) ⇔ CO(13) + CH3OOH(98) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -70.35
S298 (cal/mol*K) = -6.52
G298 (kcal/mol) = -68.41
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); CH3OO(89), CH3OOH(98); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(25)+CH3OO(89)=CO(13)+CH3OOH(98) 1.240000e+23 -3.290 2.355
823. CH2O(208) + CH2O2(92) ⇔ HCO(25) + CH3OO(89) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.69
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -89.47
! Template reaction: Disproportionation ! Flux pairs: CH2O2(92), CH3OO(89); CH2O(208), HCO(25); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(208)+CH2O2(92)=HCO(25)+CH3OO(89) 1.127852e+12 0.000 0.000
825. CO(225) + CH3OOH(98) ⇔ HCO(25) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -63.09
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -62.59
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CO(225), HCO(25); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(225)+CH3OOH(98)=HCO(25)+CH3OO(89) 8.700000e+12 0.000 4.750
826. HCO(25) + CH3OO(89) ⇔ S(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -102.84
S298 (cal/mol*K) = -41.20
G298 (kcal/mol) = -90.57
! Template reaction: R_Recombination ! Flux pairs: HCO(25), S(234); CH3OO(89), S(234); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH3OO(89)=S(234) 1.064770e+11 0.348 0.000
827. O(19) + HCO(25) ⇔ CHO2(75) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.95
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = -91.14
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CHO2(75); HCO(25), CHO2(75); ! Estimated using template [Y_rad;O_birad] for rate rule [CO_pri_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(19)+HCO(25)=CHO2(75) 1.667731e+09 1.126 -1.983
828. OH(20) + CO(225) ⇔ O(19) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -46.40
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -43.82
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); CO(225), HCO(25); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(20)+CO(225)=O(19)+HCO(25) 2.033255e+08 1.437 14.527
829. HCO(25) + CH2O(208) ⇔ HCO(25) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.31
! Template reaction: Disproportionation ! Flux pairs: HCO(25), HCO(25); CH2O(208), CH2O(30); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(25)+CH2O(208)=HCO(25)+CH2O(30) 3.316444e+10 0.964 -0.570
830. CO(225) + CH2OH(43) ⇔ HCO(25) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -119.57
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -116.84
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(225)+CH2OH(43)=HCO(25)+CH2O(30) 1.045868e+13 0.000 0.000
831. CO(225) + CH3O(37) ⇔ HCO(25) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -128.27
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -126.65
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(225)+CH3O(37)=HCO(25)+CH2O(30) 3.680353e+11 0.750 -0.445
832. HCO(25) + CH2O(30) ⇔ S(211) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.5+5.2
Arrhenius(A=(34.808,'m^3/(mol*s)'), n=1.585, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.98
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -10.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), S(211); CH2O(30), S(211); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(25)+CH2O(30)=S(211) 3.480805e+07 1.585 14.575
833. HCO(25) + CH2O(30) ⇔ S(181) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CO_pri_rad] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -34.35
G298 (kcal/mol) = 8.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), S(181); CH2O(30), S(181); ! Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CO_pri_rad] ! family: R_Addition_MultipleBond HCO(25)+CH2O(30)=S(181) 5.200000e+11 0.000 22.450
834. HCO(25) + CH3O2(93) ⇔ CO(13) + CH3OOH(98) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -83.14
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -81.86
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); CH3O2(93), CH3OOH(98); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CH3O2(93)=CO(13)+CH3OOH(98) 1.000000e+13 0.000 0.000
835. CH2O(208) + CH2O2(137) ⇔ HCO(25) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.24
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -103.07
! Template reaction: Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); CH2O(208), HCO(25); ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O2(137)=HCO(25)+CH3O2(93) 3.300000e+08 1.500 -0.890
836. CH2O(208) + CH2O2(92) ⇔ HCO(25) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -77.91
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -76.02
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeO;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O2(92)=HCO(25)+CH3O2(93) 2.900000e+04 2.690 -1.600
837. CH2O(30) + CH2O2(137) ⇔ HCO(25) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.11
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -26.75
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(30)+CH2O2(137)=HCO(25)+CH3O2(93) 5.012624e+10 0.285 1.380
839. CO(225) + CH3OOH(98) ⇔ HCO(25) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -50.30
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -49.14
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CO(225), HCO(25); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO(225)+CH3OOH(98)=HCO(25)+CH3O2(93) 2.100000e+13 0.000 5.305
840. HCO(25) + CH3O2(93) ⇔ S(235) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -82.06
S298 (cal/mol*K) = -35.80
G298 (kcal/mol) = -71.39
! Template reaction: R_Recombination ! Flux pairs: HCO(25), S(235); CH3O2(93), S(235); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH3O2(93)=S(235) 1.043690e+11 0.705 0.000
841. HO2(23) + HCO(25) ⇔ H2O2(24) + CO(13) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -71.76
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -70.64
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); HO2(23), H2O2(24); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HO2(23)+HCO(25)=H2O2(24)+CO(13) 1.240000e+23 -3.290 2.355
842. O2(3) + CH2O(208) ⇔ HO2(23) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(2967.41,'m^3/(mol*s)'), n=0.856657, Ea=(-2.08963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -38.96
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -38.82
! Template reaction: Disproportionation ! Flux pairs: O2(3), HO2(23); CH2O(208), HCO(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] + [O2b;XH_Rrad_birad] for rate rule [O2b;XH_s_Rbirad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(3)+CH2O(208)=HO2(23)+HCO(25) 2.967410e+09 0.857 -0.499
843. H2O2(24) + CO(225) ⇔ HO2(23) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.68
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -60.35
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CO(225), HCO(25); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CO(225)=HO2(23)+HCO(25) 1.419702e+07 1.661 8.142
844. HO2(23) + HCO(25) ⇔ CH2O3(236) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -81.94
S298 (cal/mol*K) = -39.65
G298 (kcal/mol) = -70.12
! Template reaction: R_Recombination ! Flux pairs: HCO(25), CH2O3(236); HO2(23), CH2O3(236); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+HCO(25)=CH2O3(236) 1.064770e+11 0.348 0.000
845. HO2X(53) + HCO(25) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 9.30
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = 17.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(237); HO2X(53), SX(237); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(53)+HCO(25)=SX(237) 5.000e-02 0.000 17.462 STICK
846. HO2X(53) + HCO(25) ⇔ SX(238) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(281.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 277.6 to 281.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -28.95
G298 (kcal/mol) = 74.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(238); HO2X(53), SX(238); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 277.6 to 281.7 kJ/mol to match endothermicity of reaction. HO2X(53)+HCO(25)=SX(238) 5.000e-02 0.000 67.337 STICK
847. HCO(25) + CH3O(37) ⇔ CO(13) + CH3OH(36) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); CH3O(37), CH3OH(36); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(25)+CH3O(37)=CO(13)+CH3OH(36) 9.030000e+13 0.000 0.000
848. CH2O(208) + CH2O(138) ⇔ HCO(25) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = -82.18
! Template reaction: Disproportionation ! Flux pairs: CH2O(138), CH3O(37); CH2O(208), HCO(25); ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O(138)=HCO(25)+CH3O(37) 6.076685e+06 1.928 -1.140
849. CO(225) + CH3OH(36) ⇔ HCO(25) + CH3O(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.9+5.3
Arrhenius(A=(7.29932,'m^3/(mol*s)'), n=1.55, Ea=(25.6166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -44.02
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = -42.19
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); CO(225), HCO(25); ! Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(225)+CH3OH(36)=HCO(25)+CH3O(37) 7.299315e+06 1.550 6.123
850. HCO(25) + CH3O(37) ⇔ C2H4O2(72) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(25), C2H4O2(72); CH3O(37), C2H4O2(72); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH3O(37)=C2H4O2(72) 1.064770e+11 0.348 0.000
851. HCO(25) + CHO2X(60) ⇔ SX(239) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -42.39
G298 (kcal/mol) = -5.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(239); CHO2X(60), SX(239); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO(25)+CHO2X(60)=SX(239) 5.000e-02 0.000 17.462 STICK
852. HCO(25) + CHO2X(60) ⇔ SX(240) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.60
S298 (cal/mol*K) = -37.58
G298 (kcal/mol) = 11.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCO(25), SX(240); CHO2X(60), SX(240); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO(25)+CHO2X(60)=SX(240) 5.000e-02 0.000 17.462 STICK
853. HCO(25) + CH2OH(43) ⇔ CO(13) + CH3OH(36) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); CH2OH(43), CH3OH(36); ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(25)+CH2OH(43)=CO(13)+CH3OH(36) 1.000000e+13 0.000 0.000
854. CH2O(208) + CH2O(208) ⇔ HCO(25) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.48
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -95.62
! Template reaction: Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); CH2O(208), HCO(25); ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O(208)=HCO(25)+CH2OH(43) 3.300000e+08 1.500 -0.890
855. CH2O(208) + CH2O(138) ⇔ HCO(25) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.99
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -91.99
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O(138)=HCO(25)+CH2OH(43) 6.076685e+06 1.928 -1.140
856. CH2O(30) + CH2O(208) ⇔ HCO(25) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.35
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -19.30
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(30)+CH2O(208)=HCO(25)+CH2OH(43) 5.012624e+10 0.285 1.380
857. CO(225) + CH3OH(36) ⇔ HCO(25) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -52.72
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -52.00
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CO(225), HCO(25); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO(225)+CH3OH(36)=HCO(25)+CH2OH(43) 2.100000e+13 0.000 5.305
858. HCO(25) + CH2OH(43) ⇔ S(241) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.3+7.3
Arrhenius(A=(104369,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -82.22
S298 (cal/mol*K) = -41.65
G298 (kcal/mol) = -69.81
! Template reaction: R_Recombination ! Flux pairs: HCO(25), S(241); CH2OH(43), S(241); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH2OH(43)=S(241) 1.043690e+11 0.705 0.000
859. CO(225) + CH2O(208) ⇔ HCO(25) + HCO(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.92
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -136.14
! Template reaction: Disproportionation ! Flux pairs: CO(225), HCO(25); CH2O(208), HCO(25); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(225)+CH2O(208)=HCO(25)+HCO(25) 3.300000e+08 1.500 -0.890
860. CO(225) + CH2O(30) ⇔ HCO(25) + HCO(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -59.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CO(225), HCO(25); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(225)+CH2O(30)=HCO(25)+HCO(25) 5.012624e+10 0.285 1.380
861. HCO(25) + HCO(25) ⇔ S(242) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.55e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -59.08
! Template reaction: R_Recombination ! Flux pairs: HCO(25), S(242); HCO(25), S(242); ! Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] ! family: R_Recombination HCO(25)+HCO(25)=S(242) 7.550000e+12 0.000 0.000
862. O(19) + CHO2(75) ⇔ CHO3(157) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.5+7.6
Arrhenius(A=(24628.9,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -54.39
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = -44.42
! Template reaction: Birad_R_Recombination ! Flux pairs: CHO2(75), CHO3(157); O(19), CHO3(157); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(19)+CHO2(75)=CHO3(157) 2.462893e+10 0.968 -0.479
863. CHO3(157) ⇔ CHO3(243) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-5.5+0.3+3.2
Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(331.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 329.7 to 332.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.81
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 79.82
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: CHO3(157), CHO3(243); ! Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonyl_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 329.7 to 332.0 kJ/mol to match endothermicity of reaction. CHO3(157)=CHO3(243) 1.503000e+11 0.221 79.342
864. CHO3(157) ⇔ CHO3(244) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+5.6+8.1+9.4
Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(139.467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O] Euclidian distance = 2.23606797749979 family: Intra_R_Add_Exocyclic Ea raised from 138.0 to 139.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.98
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = 32.58
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: CHO3(157), CHO3(244); ! Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra_H;radadd_intra_O] ! Euclidian distance = 2.23606797749979 ! family: Intra_R_Add_Exocyclic ! Ea raised from 138.0 to 139.5 kJ/mol to match endothermicity of reaction. CHO3(157)=CHO3(244) 7.785000e+11 0.342 33.333
865. H(18) + CO3t2(112) ⇔ CHO3(157) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.99
S298 (cal/mol*K) = -28.29
G298 (kcal/mol) = -97.56
! Template reaction: R_Recombination ! Flux pairs: H(18), CHO3(157); CO3t2(112), CHO3(157); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CO3t2(112)=CHO3(157) 9.102870e+19 -2.744 0.000
866. CHO3(85) ⇔ CHO3(157) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.1+6.8+8.2
Arrhenius(A=(40813.3,'s^-1'), n=2.17068, Ea=(135.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;CO_rad_out;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")
H298 (kcal/mol) = -3.25
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -3.24
! Template reaction: intra_H_migration ! Flux pairs: CHO3(85), CHO3(157); ! Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;CO_rad_out;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration CHO3(85)=CHO3(157) 4.081326e+04 2.171 32.307
867. X(1) + X(1) + CHO3(157) ⇔ OX(48) + CHO2X(67) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -28.75
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -17.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CHO3(157), CHO2X(67); CHO3(157), OX(48); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CHO3(157)=OX(48)+CHO2X(67) 1.600e-02 0.000 0.000 STICK
868. X(1) + X(1) + CHO3(157) ⇔ O2X(94) + CHOX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.02
S298 (cal/mol*K) = -30.57
G298 (kcal/mol) = -24.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CHO3(157), O2X(94); CHO3(157), CHOX(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CHO3(157)=O2X(94)+CHOX(57) 1.600e-02 0.000 0.000 STICK
869. X(1) + X(1) + CHO3(157) ⇔ HX(5) + CO3X(245) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.53
S298 (cal/mol*K) = -31.46
G298 (kcal/mol) = 2.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CHO3(157), CO3X(245); CHO3(157), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CHO3(157)=HX(5)+CO3X(245) 1.600e-02 0.000 0.000 STICK
870. X(1) + CHO3(157) ⇔ CHO3X(246) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(18.5449,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single Ea raised from 0.0 to 18.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -35.08
G298 (kcal/mol) = 15.82
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CHO3X(246); CHO3(157), CHO3X(246); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single ! Ea raised from 0.0 to 18.5 kJ/mol to match endothermicity of reaction. X(1)+CHO3(157)=CHO3X(246) 8.500e-01 0.000 4.432 STICK
871. X(1) + CHO3(157) ⇔ CHO3X(247) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.90
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CHO3X(247); CHO3(157), CHO3X(247); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+CHO3(157)=CHO3X(247) 1.000e-01 0.000 0.000 STICK
872. CH2O3(248) + CH3(29) ⇔ CHO3(157) + CH4(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -84.44
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -80.74
! Template reaction: Disproportionation ! Flux pairs: CH3(29), CH4(2); CH2O3(248), CHO3(157); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O3(248)+CH3(29)=CHO3(157)+CH4(2) 1.692576e+13 -0.250 0.000
873. CH2O3(117) + CH3(29) ⇔ CHO3(157) + CH4(2) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.05
S298 (cal/mol*K) = -9.00
G298 (kcal/mol) = -90.36
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(117)+CH3(29)=CHO3(157)+CH4(2) 4.326064e+11 0.133 0.055
874. CHO3(157) + CH4(2) ⇔ CH2O3(236) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 9.08
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = 8.17
! Template reaction: H_Abstraction ! Flux pairs: CHO3(157), CH2O3(236); CH4(2), CH3(29); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO3(157)+CH4(2)=CH2O3(236)+CH3(29) 4.450000e-03 4.691 19.868
875. HO2(23) + CO3t2(112) ⇔ O2(3) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -56.73
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -54.79
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CO3t2(112), CHO3(157); ! Estimated using template [X_H;CO_rad/NonDe] for rate rule [Orad_O_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(23)+CO3t2(112)=O2(3)+CHO3(157) 2.759401e+04 2.254 36.997
876. O2(3) + CHO3(157) ⇔ CHO5(249) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.9-12.2-5.2-1.6
Arrhenius(A=(8000,'m^3/(mol*s)'), n=1.39, Ea=(388.166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 385.8 to 388.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.20
S298 (cal/mol*K) = -24.75
G298 (kcal/mol) = 99.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CHO5(249); CHO3(157), CHO5(249); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 385.8 to 388.2 kJ/mol to match endothermicity of reaction. O2(3)+CHO3(157)=CHO5(249) 8.000000e+09 1.390 92.774
877. O2(3) + CHO3(157) ⇔ CHO5(250) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-7.1-3.0-0.8
Arrhenius(A=(8.49e-08,'m^3/(mol*s)'), n=3.486, Ea=(200.902,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 198.2 to 200.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.38
S298 (cal/mol*K) = -23.96
G298 (kcal/mol) = 54.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), CHO5(250); CHO3(157), CHO5(250); ! Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;O2b] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 198.2 to 200.9 kJ/mol to match endothermicity of reaction. O2(3)+CHO3(157)=CHO5(250) 8.490000e-02 3.486 48.017
878. O2(3) + CHO3(157) ⇔ CHO5(251) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0.716299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -11.16
S298 (cal/mol*K) = -29.61
G298 (kcal/mol) = -2.34
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), CHO5(251); O2(3), CHO5(251); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(3)+CHO3(157)=CHO5(251) 2.129540e+11 0.348 0.171
879. CHO3(157) + CH3X(7) ⇔ SX(252) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.72
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 11.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(252); CH3X(7), SX(252); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO3(157)+CH3X(7)=SX(252) 5.000e-02 0.000 17.462 STICK
880. CHO3(157) + CH3X(7) ⇔ SX(253) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.44
S298 (cal/mol*K) = -30.82
G298 (kcal/mol) = 13.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(253); CH3X(7), SX(253); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO3(157)+CH3X(7)=SX(253) 5.000e-02 0.000 17.462 STICK
881. HX(5) + CHO3(157) ⇔ SX(254) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.40
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = 23.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(254); HX(5), SX(254); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+CHO3(157)=SX(254) 5.000e-02 0.000 17.462 STICK
882. HX(5) + CHO3(157) ⇔ SX(255) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.03
S298 (cal/mol*K) = -23.35
G298 (kcal/mol) = 7.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(255); HX(5), SX(255); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+CHO3(157)=SX(255) 5.000e-02 0.000 17.462 STICK
883. HOX(8) + CHO3(157) ⇔ SX(256) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = -22.86
G298 (kcal/mol) = 2.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(256); HOX(8), SX(256); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+CHO3(157)=SX(256) 5.000e-02 0.000 17.462 STICK
884. HOX(8) + CHO3(157) ⇔ SX(257) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(183.677,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 183.6 to 183.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.88
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = 51.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(257); HOX(8), SX(257); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 183.6 to 183.7 kJ/mol to match endothermicity of reaction. HOX(8)+CHO3(157)=SX(257) 5.000e-02 0.000 43.900 STICK
885. CO3t2(112) + HCO(25) ⇔ CO(13) + CHO3(157) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -90.21
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -88.46
! Template reaction: CO_Disproportionation ! Flux pairs: CO3t2(112), CHO3(157); HCO(25), CO(13); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation CO3t2(112)+HCO(25)=CO(13)+CHO3(157) 1.800000e+13 0.000 0.000
886. CO(13) + CHO3(157) ⇔ C2HO4(258) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe Exact match found for rate rule [COm;O_rad/NonDe] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -36.90
G298 (kcal/mol) = -38.06
! Template reaction: R_Addition_COm ! Flux pairs: CHO3(157), C2HO4(258); CO(13), C2HO4(258); ! From training reaction 9 used for COm;O_rad/NonDe ! Exact match found for rate rule [COm;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Addition_COm CO(13)+CHO3(157)=C2HO4(258) 3.410000e+07 0.000 3.000
887. OH(20) + CH2O3(248) ⇔ H2O(10) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -98.14
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -95.37
! Template reaction: Disproportionation ! Flux pairs: OH(20), H2O(10); CH2O3(248), CHO3(157); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(20)+CH2O3(248)=H2O(10)+CHO3(157) 2.410000e+13 0.000 0.000
888. OH(20) + CH2O3(117) ⇔ H2O(10) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -106.74
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -104.99
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(20)+CH2O3(117)=H2O(10)+CHO3(157) 4.820000e+13 0.000 0.000
889. OH(20) + CH2O3(236) ⇔ H2O(10) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -22.77
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -22.80
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); OH(20), H2O(10); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(20)+CH2O3(236)=H2O(10)+CHO3(157) 1.100000e+12 0.000 -0.437
890. H(18) + CH2O3(248) ⇔ H2(4) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.58
S298 (cal/mol*K) = -6.60
G298 (kcal/mol) = -81.61
! Template reaction: Disproportionation ! Flux pairs: H(18), H2(4); CH2O3(248), CHO3(157); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(18)+CH2O3(248)=H2(4)+CHO3(157) 2.000000e+13 0.000 0.000
891. H(18) + CH2O3(117) ⇔ H2(4) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.18
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -91.24
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(18)+CH2O3(117)=H2(4)+CHO3(157) 3.620000e+12 0.000 0.000
892. H(18) + CH2O3(236) ⇔ H2(4) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 203 used for O/H/NonDeO;H_rad Exact match found for rate rule [O/H/NonDeO;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -8.22
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -9.04
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); H(18), H2(4); ! From training reaction 203 used for O/H/NonDeO;H_rad ! Exact match found for rate rule [O/H/NonDeO;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(18)+CH2O3(236)=H2(4)+CHO3(157) 5.400000e+10 0.000 1.860
893. H2(4) + CO3t2(112) ⇔ H(18) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-5.3-1.2+0.9
Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H2;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.78
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -0.38
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [H2;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CO3t2(112)=H(18)+CHO3(157) 4.120000e+06 1.820 51.933
894. H(18) + CHO3(157) ⇔ CH2O3(248) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.63
S298 (cal/mol*K) = -17.01
G298 (kcal/mol) = -15.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(18), CH2O3(248); CHO3(157), CH2O3(248); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(18)+CHO3(157)=CH2O3(248) 4.000000e+09 1.390 8.577
895. H(18) + CHO3(157) ⇔ CH2O3(117) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -12.02
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -5.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(18), CH2O3(117); CHO3(157), CH2O3(117); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(18)+CHO3(157)=CH2O3(117) 9.600000e+09 0.935 4.170
896. H(18) + CHO3(157) ⇔ CH2O3(236) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.8+7.9
Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -95.99
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = -88.13
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), CH2O3(236); H(18), CH2O3(236); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CHO3(157)=CH2O3(236) 5.250690e+09 1.273 0.000
897. C2HO5(259) ⇔ CO2(11) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -97.30
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = -103.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(259), CHO3(157); C2HO5(259), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(259)=CO2(11)+CHO3(157) 5.000000e+12 0.000 0.000
898. C2HO5(260) ⇔ CO2(11) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -89.76
S298 (cal/mol*K) = 26.43
G298 (kcal/mol) = -97.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(260), CHO3(157); C2HO5(260), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(260)=CO2(11)+CHO3(157) 5.000000e+12 0.000 0.000
899. C2HO5(261) ⇔ CO2(11) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.98
S298 (cal/mol*K) = 21.67
G298 (kcal/mol) = -105.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(261), CHO3(157); C2HO5(261), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(261)=CO2(11)+CHO3(157) 5.000000e+12 0.000 0.000
900. C2HO5(262) ⇔ CO2(11) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -130.76
S298 (cal/mol*K) = 26.52
G298 (kcal/mol) = -138.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2HO5(262), CHO3(157); C2HO5(262), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2HO5(262)=CO2(11)+CHO3(157) 5.000000e+12 0.000 0.000
901. CO3t2(112) + HOCO(74) ⇔ CO2(11) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -104.00
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -101.01
! Template reaction: Disproportionation ! Flux pairs: CO3t2(112), CHO3(157); HOCO(74), CO2(11); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO3t2(112)+HOCO(74)=CO2(11)+CHO3(157) 1.810000e+14 0.000 0.000
902. CO3t2(112) + CHO2(75) ⇔ CO2(11) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -117.44
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -114.18
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(112)+CHO2(75)=CO2(11)+CHO3(157) 1.810000e+14 0.000 0.000
903. CO2(11) + CHO3(157) ⇔ C2HO5(263) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-2.0+0.7+2.1
Arrhenius(A=(1.47623e-05,'m^3/(mol*s)'), n=3.05919, Ea=(121.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 114.7 to 121.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.40
S298 (cal/mol*K) = -31.37
G298 (kcal/mol) = 36.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), C2HO5(263); CO2(11), C2HO5(263); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 114.7 to 121.2 kJ/mol to match endothermicity of reaction. CO2(11)+CHO3(157)=C2HO5(263) 1.476229e+01 3.059 28.961
904. CO2(11) + CHO3(157) ⇔ C2HO5(264) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.64
S298 (cal/mol*K) = -33.97
G298 (kcal/mol) = -16.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), C2HO5(264); CO2(11), C2HO5(264); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(11)+CHO3(157)=C2HO5(264) 7.381143e+00 3.059 10.354
905. O(19) + CH2O3(248) ⇔ OH(20) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -82.18
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -80.71
! Template reaction: Disproportionation ! Flux pairs: O(19), OH(20); CH2O3(248), CHO3(157); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(19)+CH2O3(248)=OH(20)+CHO3(157) 9.040000e+13 0.000 0.000
906. O(19) + CH2O3(117) ⇔ OH(20) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.79
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -90.33
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [O_atom_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(19)+CH2O3(117)=OH(20)+CHO3(157) 3.620000e+12 0.000 0.000
907. O(19) + CH2O3(236) ⇔ OH(20) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -6.82
S298 (cal/mol*K) = 4.41
G298 (kcal/mol) = -8.13
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); O(19), OH(20); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(19)+CH2O3(236)=OH(20)+CHO3(157) 8.700000e+12 0.000 4.750
908. OH(20) + CHO3(157) ⇔ H2O(10) + CO3t2(112) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.6+6.5
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.96646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.78
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -13.37
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CHO3(157), CO3t2(112); ! Estimated using an average for rate rule [CO/H/NonDe;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(20)+CHO3(157)=H2O(10)+CO3t2(112) 2.800000e+12 0.000 -0.709
909. OH(20) + CHO3(157) ⇔ CH2O4(265) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-0.8+2.3+3.9
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(163.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 160.6 to 163.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.39
S298 (cal/mol*K) = -29.30
G298 (kcal/mol) = 47.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), CH2O4(265); CHO3(157), CH2O4(265); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 160.6 to 163.2 kJ/mol to match endothermicity of reaction. OH(20)+CHO3(157)=CH2O4(265) 4.000000e+09 1.390 38.997
910. OH(20) + CHO3(157) ⇔ CH2O4(266) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;OJ_pri] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.37
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = -8.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), CH2O4(266); CHO3(157), CH2O4(266); ! Estimated using template [CO-NdH_O;OJ] for rate rule [CO-NdH_O;OJ_pri] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond OH(20)+CHO3(157)=CH2O4(266) 4.245000e-02 3.486 22.640
911. OH(20) + CHO3(157) ⇔ CH2O4(267) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.78837e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -64.97
S298 (cal/mol*K) = -34.16
G298 (kcal/mol) = -54.79
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), CH2O4(267); OH(20), CH2O4(267); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CHO3(157)=CH2O4(267) 2.000000e+13 0.000 0.000
912. CH2(T)(28) + CH2O3(248) ⇔ CHO3(157) + CH3(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 55 used for CH2_triplet;O_Csrad Exact match found for rate rule [CH2_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -89.89
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -86.74
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(28), CH3(29); CH2O3(248), CHO3(157); ! From training reaction 55 used for CH2_triplet;O_Csrad ! Exact match found for rate rule [CH2_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2(T)(28)+CH2O3(248)=CHO3(157)+CH3(29) 1.210000e+12 0.000 0.000
913. CH2(T)(28) + CH2O3(117) ⇔ CHO3(157) + CH3(29) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.49
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -96.36
! Template reaction: Disproportionation ! Estimated using template [CH2_triplet;C/H2/Nd_Rrad] for rate rule [CH2_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2(T)(28)+CH2O3(117)=CHO3(157)+CH3(29) 3.620000e+12 0.000 0.000
914. CH2(T)(28) + CH2O3(236) ⇔ CHO3(157) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.1+5.5
Arrhenius(A=(11.1929,'m^3/(mol*s)'), n=1.55, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -14.16
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH2(T)(28), CH3(29); ! Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2(T)(28)+CH2O3(236)=CHO3(157)+CH3(29) 1.119285e+07 1.550 5.845
915. CO3t2(112) + CH4(2) ⇔ CHO3(157) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-2.2+1.1+2.8
Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_methane;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.92
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -1.26
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [C_methane;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CO3t2(112)+CH4(2)=CHO3(157)+CH3(29) 2.172000e+03 2.880 37.243
916. CHO3(157) + CH3(29) ⇔ S(268) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.0+5.9+6.4
Arrhenius(A=(6.83292,'m^3/(mol*s)'), n=1.96261, Ea=(33.8953,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.02
S298 (cal/mol*K) = -30.77
G298 (kcal/mol) = 9.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), S(268); CHO3(157), S(268); ! Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(157)+CH3(29)=S(268) 6.832919e+06 1.963 8.101
917. CHO3(157) + CH3(29) ⇔ S(269) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.0+4.5
Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-NdH_O;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -7.50
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 0.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), S(269); CHO3(157), S(269); ! Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-NdH_O;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(157)+CH3(29)=S(269) 2.612585e+06 1.485 7.655
918. CHO3(157) + CH3(29) ⇔ S(234) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -99.46
S298 (cal/mol*K) = -37.17
G298 (kcal/mol) = -88.38
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(234); CH3(29), S(234); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH3(29)=S(234) 1.131090e+11 0.519 0.000
919. CH2O2(92) + CH2O3(248) ⇔ CHO3(157) + CH3OO(89) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -77.86
! Template reaction: Disproportionation ! Flux pairs: CH2O2(92), CH3OO(89); CH2O3(248), CHO3(157); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(92)+CH2O3(248)=CHO3(157)+CH3OO(89) 4.820000e+12 0.000 0.000
920. CH2O2(92) + CH2O3(117) ⇔ CHO3(157) + CH3OO(89) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.97
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -87.48
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(92)+CH2O3(117)=CHO3(157)+CH3OO(89) 9.640000e+11 0.000 0.000
921. CH2O2(92) + CH2O3(236) ⇔ CHO3(157) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.7+5.4
Arrhenius(A=(8.47937e-13,'m^3/(mol*s)'), n=5.28597, Ea=(0.519513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.00
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -5.28
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH2O2(92), CH3OO(89); ! Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2O2(92)+CH2O3(236)=CHO3(157)+CH3OO(89) 8.479371e-07 5.286 0.124
922. CO3t2(112) + CH3OOH(98) ⇔ CHO3(157) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.86
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -20.05
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(112)+CH3OOH(98)=CHO3(157)+CH3OO(89) 1.582731e-04 4.663 41.320
923. CHO3(157) + CH3OO(89) ⇔ S(270) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-7.7-3.3-0.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(225.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 223.5 to 225.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.42
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 62.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(270); CHO3(157), S(270); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 223.5 to 225.5 kJ/mol to match endothermicity of reaction. CHO3(157)+CH3OO(89)=S(270) 7.381143e+00 3.059 53.905
924. CHO3(157) + CH3OO(89) ⇔ S(271) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 8.59
S298 (cal/mol*K) = -29.36
G298 (kcal/mol) = 17.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(271); CHO3(157), S(271); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(157)+CH3OO(89)=S(271) 4.245000e-02 3.486 22.640
925. CHO3(157) + CH3OO(89) ⇔ S(272) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -49.94
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -39.10
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(272); CH3OO(89), S(272); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH3OO(89)=S(272) 1.064770e+11 0.348 0.000
926. O(19) + CHO3(157) ⇔ CHO4(273) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -79.58
S298 (cal/mol*K) = -28.47
G298 (kcal/mol) = -71.09
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CHO4(273); CHO3(157), CHO4(273); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(19)+CHO3(157)=CHO4(273) 1.231447e+10 0.968 -0.479
927. OH(20) + CO3t2(112) ⇔ O(19) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.9+0.2+1.8
Arrhenius(A=(0.027594,'m^3/(mol*s)'), n=2.25396, Ea=(154.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_rad/NonDe] for rate rule [OH_rad_H;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.18
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -1.29
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); CO3t2(112), CHO3(157); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_rad/NonDe] for rate rule [OH_rad_H;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction OH(20)+CO3t2(112)=O(19)+CHO3(157) 2.759401e+04 2.254 36.997
928. O(19) + CHO3(157) ⇔ CHO4(274) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.5+4.5+5.6
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(100.528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 99.5 to 100.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.78
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = 31.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), CHO4(274); CHO3(157), CHO4(274); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 99.5 to 100.5 kJ/mol to match endothermicity of reaction. O(19)+CHO3(157)=CHO4(274) 4.000000e+09 1.390 24.027
929. O(19) + CHO3(157) ⇔ CHO4(275) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.7
Arrhenius(A=(1.03851,'m^3/(mol*s)'), n=1.9065, Ea=(25.1668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;O_atom_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -11.96
S298 (cal/mol*K) = -19.87
G298 (kcal/mol) = -6.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), CHO4(275); CHO3(157), CHO4(275); ! Estimated using average of templates [Cd_R;O_atom_triplet] + [CO-NdH_O;YJ] for rate rule [CO-NdH_O;O_atom_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond O(19)+CHO3(157)=CHO4(275) 1.038514e+06 1.907 6.015
930. S(276) ⇔ CHO3(157) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.22
S298 (cal/mol*K) = 21.80
G298 (kcal/mol) = -76.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(276), CHO3(157); S(276), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(276)=CHO3(157)+CH2O(30) 5.000000e+12 0.000 0.000
931. S(277) ⇔ CHO3(157) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.18
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -79.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(277), CHO3(157); S(277), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(277)=CHO3(157)+CH2O(30) 5.000000e+12 0.000 0.000
932. S(278) ⇔ CHO3(157) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = 23.37
G298 (kcal/mol) = -77.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(278), CHO3(157); S(278), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(278)=CHO3(157)+CH2O(30) 5.000000e+12 0.000 0.000
933. S(279) ⇔ CHO3(157) + CH2O(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -120.44
S298 (cal/mol*K) = 29.48
G298 (kcal/mol) = -129.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(279), CHO3(157); S(279), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(279)=CHO3(157)+CH2O(30) 5.000000e+12 0.000 0.000
934. CHO3(157) + CH2O(30) ⇔ S(280) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 57.71
S298 (cal/mol*K) = -39.96
G298 (kcal/mol) = 69.62
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(157), S(280); CH2O(30), S(280); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CHO3(157)+CH2O(30)=S(280) 2.319000e-01 3.416 77.107
935. CHO3(157) + CH2O(30) ⇔ S(281) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 7.59
S298 (cal/mol*K) = -41.37
G298 (kcal/mol) = 19.91
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(157), S(281); CH2O(30), S(281); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(157)+CH2O(30)=S(281) 2.319000e-01 3.416 77.107
936. HCO(25) + CH2O3(248) ⇔ CHO3(157) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.80
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: HCO(25), CHO3(157); CH2O3(248), CH2O(30); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(25)+CH2O3(248)=CHO3(157)+CH2O(30) 1.810000e+14 0.000 0.000
937. HCO(25) + CH2O3(117) ⇔ CHO3(157) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.40
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -74.32
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(25)+CH2O3(117)=CHO3(157)+CH2O(30) 8.573997e+11 0.200 -0.100
938. CO3t2(112) + CH2OH(43) ⇔ CHO3(157) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.34
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -74.31
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(112)+CH2OH(43)=CHO3(157)+CH2O(30) 1.810000e+14 0.000 0.000
939. CO3t2(112) + CH3O(37) ⇔ CHO3(157) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -85.04
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -84.12
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(112)+CH3O(37)=CHO3(157)+CH2O(30) 5.430000e+14 0.000 0.000
940. CHO3(157) + CH2O(30) ⇔ HCO(25) + CH2O3(236) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K'), comment="""Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.57
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -7.87
! Template reaction: H_Abstraction ! Flux pairs: CHO3(157), CH2O3(236); CH2O(30), HCO(25); ! Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO3(157)+CH2O(30)=HCO(25)+CH2O3(236) 4.120000e+04 2.500 10.210
941. CHO3(157) + CH2O(30) ⇔ S(282) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1-0.1+1.8+2.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(78.6697,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 72.1 to 78.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.24
S298 (cal/mol*K) = -34.29
G298 (kcal/mol) = 27.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), S(282); CH2O(30), S(282); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 72.1 to 78.7 kJ/mol to match endothermicity of reaction. CHO3(157)+CH2O(30)=S(282) 7.381143e+00 3.059 18.803
942. CHO3(157) + CH2O(30) ⇔ S(283) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2768 used for CO-HH_O;OJ-O2s Exact match found for rate rule [CO-HH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.26
S298 (cal/mol*K) = -36.70
G298 (kcal/mol) = -18.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), S(283); CH2O(30), S(283); ! From training reaction 2768 used for CO-HH_O;OJ-O2s ! Exact match found for rate rule [CO-HH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(157)+CH2O(30)=S(283) 4.245000e-02 3.486 22.640
943. CH2O2(137) + CH2O3(248) ⇔ CHO3(157) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.90
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -91.45
! Template reaction: Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); CH2O3(248), CHO3(157); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(137)+CH2O3(248)=CHO3(157)+CH3O2(93) 1.045868e+13 0.000 0.000
944. CH2O2(137) + CH2O3(117) ⇔ CHO3(157) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -101.08
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(137)+CH2O3(117)=CHO3(157)+CH3O2(93) 3.620000e+12 0.000 0.000
945. CH2O2(92) + CH2O3(248) ⇔ CHO3(157) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -67.57
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -64.41
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O2(92)+CH2O3(248)=CHO3(157)+CH3O2(93) 1.210000e+13 0.000 0.000
946. CH2O2(92) + CH2O3(117) ⇔ CHO3(157) + CH3O2(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -76.18
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -74.03
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O2(92)+CH2O3(117)=CHO3(157)+CH3O2(93) 4.820000e+13 0.000 0.000
947. CH2O2(137) + CH2O3(236) ⇔ CHO3(157) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -18.88
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(137)+CH2O3(236)=CHO3(157)+CH3O2(93) 8.700000e+12 0.000 4.750
948. CH2O2(92) + CH2O3(236) ⇔ CHO3(157) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = 8.17
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH2O2(92), CH3O2(93); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(92)+CH2O3(236)=CHO3(157)+CH3O2(93) 4.100000e+04 2.500 10.206
949. CO3t2(112) + CH3OOH(98) ⇔ CHO3(157) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6-2.8+0.7+2.5
Arrhenius(A=(0.00906,'m^3/(mol*s)'), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -6.60
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CO3t2(112), CHO3(157); ! Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO3t2(112)+CH3OOH(98)=CHO3(157)+CH3O2(93) 9.060000e+03 2.750 41.233
950. CHO3(157) + CH3O2(93) ⇔ S(284) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.3+5.8
Arrhenius(A=(854.245,'m^3/(mol*s)'), n=1.135, Ea=(34.5013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -34.11
G298 (kcal/mol) = 1.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(284); CHO3(157), S(284); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(157)+CH3O2(93)=S(284) 8.542455e+08 1.135 8.246
951. CHO3(157) + CH3O2(93) ⇔ S(285) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.1+3.9+4.4
Arrhenius(A=(8.09579,'m^3/(mol*s)'), n=1.29734, Ea=(31.9242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -26.33
G298 (kcal/mol) = -0.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(285); CHO3(157), S(285); ! Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CHO3(157)+CH3O2(93)=S(285) 8.095794e+06 1.297 7.630
952. CHO3(157) + CH3O2(93) ⇔ S(286) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -108.01
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = -95.94
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(286); CH3O2(93), S(286); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH3O2(93)=S(286) 1.064770e+11 0.348 0.000
953. O2(3) + CH2O3(248) ⇔ HO2(23) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -28.63
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -27.21
! Template reaction: Disproportionation ! Flux pairs: O2(3), HO2(23); CH2O3(248), CHO3(157); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(3)+CH2O3(248)=HO2(23)+CHO3(157) 1.144180e+13 0.000 0.000
954. O2(3) + CH2O3(117) ⇔ HO2(23) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -36.83
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H2/Nd_Rrad] for rate rule [O2b;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(3)+CH2O3(117)=HO2(23)+CHO3(157) 1.833000e+13 0.000 14.850
955. CH2O5(287) ⇔ HO2(23) + CHO3(157) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.7+8.8+9.9
Arrhenius(A=(1.276e+13,'s^-1','*|/',5), n=0, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(600,'K'), comment="""From training reaction 14 used for R2OO_O Exact match found for rate rule [R2OO_O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 9.59
S298 (cal/mol*K) = 29.81
G298 (kcal/mol) = 0.70
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: CH2O5(287), HO2(23); CH2O5(287), CHO3(157); ! From training reaction 14 used for R2OO_O ! Exact match found for rate rule [R2OO_O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical CH2O5(287)=HO2(23)+CHO3(157) 1.276000e+13 0.000 29.450
956. HO2(23) + CHO3(157) ⇔ O2(3) + CH2O3(236) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -45.37
! Template reaction: H_Abstraction ! Flux pairs: CHO3(157), CH2O3(236); HO2(23), O2(3); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(23)+CHO3(157)=O2(3)+CH2O3(236) 1.200000e+11 0.000 -1.950
957. H2O2(24) + CO3t2(112) ⇔ HO2(23) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5-4.4-0.6+1.4
Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [H2O2;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -17.82
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [H2O2;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CO3t2(112)=HO2(23)+CHO3(157) 8.660000e-06 5.090 39.273
958. HO2(23) + CHO3(157) ⇔ CH2O5(288) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-7.7-3.3-0.9
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(225.583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 222.8 to 225.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.25
S298 (cal/mol*K) = -30.62
G298 (kcal/mol) = 62.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CH2O5(288); CHO3(157), CH2O5(288); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 222.8 to 225.6 kJ/mol to match endothermicity of reaction. HO2(23)+CHO3(157)=CH2O5(288) 7.381143e+00 3.059 53.916
959. HO2(23) + CHO3(157) ⇔ CH2O5(289) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 8.43
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = 16.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), CH2O5(289); CHO3(157), CH2O5(289); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HO2(23)+CHO3(157)=CH2O5(289) 4.245000e-02 3.486 22.640
960. HO2(23) + CHO3(157) ⇔ CH2O5(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -50.11
S298 (cal/mol*K) = -35.48
G298 (kcal/mol) = -39.53
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), CH2O5(290); HO2(23), CH2O5(290); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CHO3(157)=CH2O5(290) 1.064770e+11 0.348 0.000
961. HO2X(53) + CHO3(157) ⇔ SX(291) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.28
S298 (cal/mol*K) = -26.10
G298 (kcal/mol) = 14.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(291); HO2X(53), SX(291); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(53)+CHO3(157)=SX(291) 5.000e-02 0.000 17.462 STICK
962. HO2X(53) + CHO3(157) ⇔ SX(292) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(191.798,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 189.8 to 191.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.35
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = 53.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(292); HO2X(53), SX(292); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 189.8 to 191.8 kJ/mol to match endothermicity of reaction. HO2X(53)+CHO3(157)=SX(292) 5.000e-02 0.000 45.841 STICK
963. CHO3(157) + CH3O(37) ⇔ CH2O(30) + CH2O3(236) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.7+7.9
Arrhenius(A=(12.4768,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -75.05
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -74.69
! Template reaction: Disproportionation ! Flux pairs: CH3O(37), CH2O(30); CHO3(157), CH2O3(236); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO3(157)+CH3O(37)=CH2O(30)+CH2O3(236) 1.247681e+07 2.018 -1.200
964. CH2O(138) + CH2O3(248) ⇔ CHO3(157) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.96
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = -70.57
! Template reaction: Disproportionation ! Flux pairs: CH2O(138), CH3O(37); CH2O3(248), CHO3(157); ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(138)+CH2O3(248)=CHO3(157)+CH3O(37) 8.490000e+13 0.000 0.000
965. CH2O(138) + CH2O3(117) ⇔ CHO3(157) + CH3O(37) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -80.19
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(138)+CH2O3(117)=CHO3(157)+CH3O(37) 8.573997e+11 0.200 -0.100
966. CHO3(157) + CH3O(37) ⇔ CO3t2(112) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.5+4.6+5.1
Arrhenius(A=(984.226,'m^3/(mol*s)'), n=1.0625, Ea=(51.9747,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/NonDe;O_sec_rad] for rate rule [CO/H/NonDe;O_rad/NonDeC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = -0.34
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); CHO3(157), CO3t2(112); ! Estimated using template [CO/H/NonDe;O_sec_rad] for rate rule [CO/H/NonDe;O_rad/NonDeC] ! Euclidian distance = 1.0 ! family: H_Abstraction CHO3(157)+CH3O(37)=CO3t2(112)+CH3OH(36) 9.842265e+08 1.062 12.422
967. CHO3(157) + CH3O(37) ⇔ S(293) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.6-4.1-1.0+0.6
Arrhenius(A=(228035,'m^3/(mol*s)'), n=0, Ea=(181.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-NdH;OJ-Cs] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 180.1 to 181.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.04
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 52.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(293); CHO3(157), S(293); ! Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-NdH;OJ-Cs] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 180.1 to 181.6 kJ/mol to match endothermicity of reaction. CHO3(157)+CH3O(37)=S(293) 2.280351e+11 0.000 43.406
968. CHO3(157) + CH3O(37) ⇔ S(294) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(4.245e-08,'m^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;O_rad/NonDe] for rate rule [CO-NdH_O;OJ-Cs] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.70
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = 2.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), S(294); CHO3(157), S(294); ! Estimated using template [CO-NdH_O;O_rad/NonDe] for rate rule [CO-NdH_O;OJ-Cs] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(157)+CH3O(37)=S(294) 4.245000e-02 3.486 22.640
969. CHO3(157) + CH3O(37) ⇔ S(295) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -35.76
G298 (kcal/mol) = -49.66
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(295); CH3O(37), S(295); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH3O(37)=S(295) 1.810000e+12 -0.000 0.000
970. CHO2X(60) + CHO3(157) ⇔ SX(296) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.81
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 6.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(296); CHO2X(60), SX(296); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO2X(60)+CHO3(157)=SX(296) 5.000e-02 0.000 17.462 STICK
971. CHO2X(60) + CHO3(157) ⇔ SX(297) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -20.41
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -9.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CHO3(157), SX(297); CHO2X(60), SX(297); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO2X(60)+CHO3(157)=SX(297) 5.000e-02 0.000 17.462 STICK
972. CHO3(157) + CH2OH(43) ⇔ CH2O(30) + CH2O3(236) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -66.35
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: CH2OH(43), CH2O(30); CHO3(157), CH2O3(236); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO3(157)+CH2OH(43)=CH2O(30)+CH2O3(236) 1.210000e+13 0.000 0.000
973. CH2O(208) + CH2O3(248) ⇔ CHO3(157) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.15
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -84.00
! Template reaction: Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); CH2O3(248), CHO3(157); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+CH2O3(248)=CHO3(157)+CH2OH(43) 1.045868e+13 0.000 0.000
974. CH2O(208) + CH2O3(117) ⇔ CHO3(157) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.75
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -93.62
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(208)+CH2O3(117)=CHO3(157)+CH2OH(43) 3.620000e+12 0.000 0.000
975. CH2O(138) + CH2O3(248) ⇔ CHO3(157) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -83.66
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -80.37
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(138)+CH2O3(248)=CHO3(157)+CH2OH(43) 8.490000e+13 0.000 0.000
976. CH2O(138) + CH2O3(117) ⇔ CHO3(157) + CH2OH(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.27
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -89.99
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(138)+CH2O3(117)=CHO3(157)+CH2OH(43) 8.573997e+11 0.200 -0.100
977. CH2O(208) + CH2O3(236) ⇔ CHO3(157) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -11.78
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -11.43
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O(208)+CH2O3(236)=CHO3(157)+CH2OH(43) 8.700000e+12 0.000 4.750
978. CO3t2(112) + CH3OH(36) ⇔ CHO3(157) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6-2.8+0.7+2.5
Arrhenius(A=(0.00906,'m^3/(mol*s)'), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.49
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -9.47
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CO3t2(112), CHO3(157); ! Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO3t2(112)+CH3OH(36)=CHO3(157)+CH2OH(43) 9.060000e+03 2.750 41.233
979. CHO3(157) + CH2OH(43) ⇔ S(298) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.3+5.8
Arrhenius(A=(854.245,'m^3/(mol*s)'), n=1.135, Ea=(34.5013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -36.44
G298 (kcal/mol) = 4.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(298); CHO3(157), S(298); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(157)+CH2OH(43)=S(298) 8.542455e+08 1.135 8.246
980. CHO3(157) + CH2OH(43) ⇔ S(299) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.1+3.9+4.4
Arrhenius(A=(8.09579,'m^3/(mol*s)'), n=1.29734, Ea=(31.9242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -5.99
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = 2.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), S(299); CHO3(157), S(299); ! Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CHO3(157)+CH2OH(43)=S(299) 8.095794e+06 1.297 7.630
981. CHO3(157) + CH2OH(43) ⇔ S(300) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.84
S298 (cal/mol*K) = -42.84
G298 (kcal/mol) = -93.07
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(300); CH2OH(43), S(300); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH2OH(43)=S(300) 1.064770e+11 0.348 0.000
982. HCO(25) + CHO3(157) ⇔ CO(13) + CH2O3(236) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -80.22
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -79.04
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(25), CO(13); CHO3(157), CH2O3(236); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/NonDeO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(25)+CHO3(157)=CO(13)+CH2O3(236) 1.240000e+23 -3.290 2.355
983. CO(225) + CH2O3(248) ⇔ HCO(25) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -128.58
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -124.53
! Template reaction: Disproportionation ! Flux pairs: CO(225), CHO3(157); CH2O3(248), HCO(25); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(225)+CH2O3(248)=HCO(25)+CHO3(157) 1.045868e+13 0.000 0.000
984. CO(225) + CH2O3(117) ⇔ HCO(25) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -137.19
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -134.15
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(225)+CH2O3(117)=HCO(25)+CHO3(157) 3.620000e+12 0.000 0.000
985. CO3t2(112) + CH2O(208) ⇔ HCO(25) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -95.69
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -93.61
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CO3t2(112)+CH2O(208)=HCO(25)+CHO3(157) 1.810000e+14 0.000 0.000
986. CO(225) + CH2O3(236) ⇔ HCO(25) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -53.22
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -51.96
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CO(225), HCO(25); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(225)+CH2O3(236)=HCO(25)+CHO3(157) 8.700000e+12 0.000 4.750
987. CO3t2(112) + CH2O(30) ⇔ HCO(25) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.56
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -17.30
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO3t2(112)+CH2O(30)=HCO(25)+CHO3(157) 1.810000e+11 0.000 12.920
988. HCO(25) + CHO3(157) ⇔ S(301) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = -33.35
G298 (kcal/mol) = -6.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), S(301); CHO3(157), S(301); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(25)+CHO3(157)=S(301) 4.560702e+10 0.695 15.514
989. HCO(25) + CHO3(157) ⇔ S(302) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 2.66
S298 (cal/mol*K) = -27.16
G298 (kcal/mol) = 10.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), S(302); CHO3(157), S(302); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(25)+CHO3(157)=S(302) 5.200000e+11 0.000 22.450
990. HCO(25) + CHO3(157) ⇔ S(303) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -132.52
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -120.34
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(303); HCO(25), S(303); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CHO3(157)=S(303) 1.064770e+11 0.348 0.000
991. S(304) ⇔ CHO3(157) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -75.70
S298 (cal/mol*K) = 20.24
G298 (kcal/mol) = -81.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(304), CHO3(157); S(304), CHO3(157); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(304)=CHO3(157)+CHO3(157) 5.000000e+12 0.000 0.000
992. S(305) ⇔ CHO3(157) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.37
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = -85.11
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(305), CHO3(157); S(305), CHO3(157); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(305)=CHO3(157)+CHO3(157) 5.000000e+12 0.000 0.000
993. S(306) ⇔ CHO3(157) + CHO3(157) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.11
S298 (cal/mol*K) = 26.35
G298 (kcal/mol) = -134.96
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(306), CHO3(157); S(306), CHO3(157); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(306)=CHO3(157)+CHO3(157) 5.000000e+12 0.000 0.000
994. CHO3(157) + CHO3(157) ⇔ S(307) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 63.19
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = 75.04
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(157), S(307); CHO3(157), S(307); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CHO3(157)+CHO3(157)=S(307) 1.159500e-01 3.416 77.107
995. CHO3(157) + CHO3(157) ⇔ S(308) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -37.84
G298 (kcal/mol) = 27.04
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CHO3(157), S(308); CHO3(157), S(308); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CHO3(157)+CHO3(157)=S(308) 1.159500e-01 3.416 77.107
996. CO3t2(112) + CH2O3(248) ⇔ CHO3(157) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.36
S298 (cal/mol*K) = -11.28
G298 (kcal/mol) = -82.00
! Template reaction: Disproportionation ! Flux pairs: CO3t2(112), CHO3(157); CH2O3(248), CHO3(157); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CO3t2(112)+CH2O3(248)=CHO3(157)+CHO3(157) 1.810000e+14 0.000 0.000
997. CO3t2(112) + CH2O3(117) ⇔ CHO3(157) + CHO3(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.96
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -91.62
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO3t2(112)+CH2O3(117)=CHO3(157)+CHO3(157) 8.573997e+11 0.200 -0.100
998. CO3t2(112) + CH2O3(236) ⇔ CHO3(157) + CHO3(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.00
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -9.42
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(112)+CH2O3(236)=CHO3(157)+CHO3(157) 1.582731e-04 4.663 41.320
999. CHO3(157) + CHO3(157) ⇔ S(309) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7-1.4+1.0+2.3
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(103.654,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 99.4 to 103.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.75
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = 33.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), S(309); CHO3(157), S(309); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 99.4 to 103.7 kJ/mol to match endothermicity of reaction. CHO3(157)+CHO3(157)=S(309) 7.381143e+00 3.059 24.774
1000. CHO3(157) + CHO3(157) ⇔ S(310) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.08
S298 (cal/mol*K) = -29.04
G298 (kcal/mol) = -12.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), S(310); CHO3(157), S(310); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(157)+CHO3(157)=S(310) 4.245000e-02 3.486 22.640
1001. CHO3(157) + CHO3(157) ⇔ S(311) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -79.62
S298 (cal/mol*K) = -36.07
G298 (kcal/mol) = -68.87
! Template reaction: R_Recombination ! Flux pairs: CHO3(157), S(311); CHO3(157), S(311); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CHO3(157)=S(311) 5.323850e+10 0.348 0.000
1002. H(18) + CH(27) ⇔ CH2(S)(35) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.2+8.2+8.2
Arrhenius(A=(5.37e+07,'m^3/(mol*s)'), n=0.15395, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07241189931, var=2.92956615883, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O Total Standard Deviation in ln(k): 6.12580189805 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -91.88
S298 (cal/mol*K) = -25.86
G298 (kcal/mol) = -84.17
! Template reaction: R_Recombination ! Flux pairs: CH(27), CH2(S)(35); H(18), CH2(S)(35); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O ! Total Standard Deviation in ln(k): 6.12580189805 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(18)+CH(27)=CH2(S)(35) 5.370000e+13 0.154 0.000
1004. X(1) + CH2(S)(35) ⇔ CH2X(312) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2X(312); CH2(S)(35), CH2X(312); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH2(S)(35)=CH2X(312) 1.000e-01 0.000 6.320 STICK
1006. HO2(23) + CH(27) ⇔ O2(3) + CH2(S)(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_doublet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -41.40
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CH(27), CH2(S)(35); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_doublet] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(23)+CH(27)=O2(3)+CH2(S)(35) 4.949747e+10 0.000 -1.637
1007. CH(27) + HCO(25) ⇔ CO(13) + CH2(S)(35) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.4
Arrhenius(A=(1.27586e+08,'m^3/(mol*s)'), n=-0.182778, Ea=(2.90439,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [CH_doublet;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -76.10
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -75.07
! Template reaction: CO_Disproportionation ! Flux pairs: CH(27), CH2(S)(35); HCO(25), CO(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [CH_doublet;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation CH(27)+HCO(25)=CO(13)+CH2(S)(35) 1.275865e+14 -0.183 0.694
1008. CO2(11) + CH2(S)(35) ⇔ S(313) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.1
Arrhenius(A=(1.44767e+09,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -33.18
G298 (kcal/mol) = -39.75
! Template reaction: 1+2_Cycloaddition ! Flux pairs: CH2(S)(35), S(313); CO2(11), S(313); ! Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CO2(11)+CH2(S)(35)=S(313) 1.447672e+15 -0.586 0.852
1009. CH(27) + HOCO(74) ⇔ CO2(11) + CH2(S)(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.9+7.1
Arrhenius(A=(8470.55,'m^3/(mol*s)'), n=0.944813, Ea=(-0.474915,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -89.89
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = -87.62
! Template reaction: Disproportionation ! Flux pairs: CH(27), CH2(S)(35); HOCO(74), CO2(11); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_doublet;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH(27)+HOCO(74)=CO2(11)+CH2(S)(35) 8.470552e+09 0.945 -0.114
1010. CH(27) + CHO2(75) ⇔ CO2(11) + CH2(S)(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.1
Arrhenius(A=(28864.8,'m^3/(mol*s)'), n=0.548652, Ea=(8.30102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_doublet;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_doublet;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH(27)+CHO2(75)=CO2(11)+CH2(S)(35) 2.886482e+10 0.549 1.984
1011. OH(20) + CH2(S)(35) ⇔ H2O(10) + CH(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.89
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -26.76
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CH2(S)(35), CH(27); ! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+CH2(S)(35)=H2O(10)+CH(27) 2.400000e+06 2.000 -0.490
1012. CH2(S)(35) + CH3(29) ⇔ CH(27) + CH4(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4-4.0-0.4+1.5
Arrhenius(A=(1.64e+06,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_singlet_H;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.19
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -12.13
! Template reaction: H_Abstraction ! Flux pairs: CH3(29), CH4(2); CH2(S)(35), CH(27); ! Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_singlet_H;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH3(29)=CH(27)+CH4(2) 1.640000e+06 1.870 44.964
1013. CH2(S)(35) + CH3OO(89) ⇔ S(314) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.90
S298 (cal/mol*K) = -35.54
G298 (kcal/mol) = -100.31
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH3OO(89), S(314); CH2(S)(35), S(314); ! Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+CH3OO(89)=S(314) 1.310214e+12 0.189 -0.354
1014. CH(27) + CH3OOH(98) ⇔ CH2(S)(35) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.9+3.5+4.4
Arrhenius(A=(8.76848e-07,'m^3/(mol*s)'), n=3.59136, Ea=(54.0119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_doublet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -6.67
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH(27), CH2(S)(35); ! Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_doublet] ! Euclidian distance = 2.0 ! family: H_Abstraction CH(27)+CH3OOH(98)=CH2(S)(35)+CH3OO(89) 8.768481e-01 3.591 12.909
1015. O(19) + CH2(S)(35) ⇔ OH(20) + CH(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-4.3-0.3+1.8
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_singlet_H;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = -12.10
! Template reaction: H_Abstraction ! Flux pairs: O(19), OH(20); CH2(S)(35), CH(27); ! Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_singlet_H;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(19)+CH2(S)(35)=OH(20)+CH(27) 3.400000e+08 1.500 52.074
1016. CH2(S)(35) + CH2O(30) ⇔ C2H4O(315) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.8
Arrhenius(A=(7.23836e+08,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl_2H] Euclidian distance = 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -88.60
S298 (cal/mol*K) = -39.48
G298 (kcal/mol) = -76.83
! Template reaction: 1+2_Cycloaddition ! Flux pairs: CH2(S)(35), C2H4O(315); CH2O(30), C2H4O(315); ! Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl_2H] ! Euclidian distance = 2.0 ! family: 1+2_Cycloaddition CH2(S)(35)+CH2O(30)=C2H4O(315) 7.238358e+14 -0.586 0.852
1017. CH(27) + CH2OH(43) ⇔ CH2(S)(35) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.23
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -60.92
! Template reaction: Disproportionation ! Flux pairs: CH(27), CH2(S)(35); CH2OH(43), CH2O(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(27)+CH2OH(43)=CH2(S)(35)+CH2O(30) 1.719028e+13 0.000 0.000
1018. CH(27) + CH3O(37) ⇔ CH2(S)(35) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_doublet;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.93
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -70.73
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_doublet;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(27)+CH3O(37)=CH2(S)(35)+CH2O(30) 5.430000e+13 0.000 0.000
1019. CH2(S)(35) + CH3O2(93) ⇔ S(187) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -101.56
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = -90.82
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH3O2(93), S(187); CH2(S)(35), S(187); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+CH3O2(93)=S(187) 7.188190e+10 0.444 -1.216
1020. CH2(S)(35) + CH3O2(93) ⇔ CH(27) + CH3OOH(98) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.0+3.4+4.2
Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -6.78
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH3OOH(98); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH3O2(93)=CH(27)+CH3OOH(98) 6.040000e+01 2.950 11.980
1021. H2O2(24) + CH(27) ⇔ HO2(23) + CH2(S)(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+3.9+4.8
Arrhenius(A=(1.15836e-05,'m^3/(mol*s)'), n=3.32167, Ea=(48.2588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_doublet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.34
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -4.43
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CH(27), CH2(S)(35); ! Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_doublet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CH(27)=HO2(23)+CH2(S)(35) 1.158364e+01 3.322 11.534
1022. CH2(S)(35) + CH3O(37) ⇔ C2H5O(128) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.9
Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.46
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = -100.68
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH3O(37), C2H5O(128); CH2(S)(35), C2H5O(128); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+CH3O(37)=C2H5O(128) 2.156457e+11 0.444 -1.216
1023. CH2(S)(35) + CH3O(37) ⇔ CH(27) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.5+5.4+5.9
Arrhenius(A=(3.23227e-05,'m^3/(mol*s)'), n=3.2816, Ea=(15.8826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_singlet_H;O_rad/NonDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.32
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -13.73
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_singlet_H;O_rad/NonDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH3O(37)=CH(27)+CH3OH(36) 3.232274e+01 3.282 3.796
1024. CH2(S)(35) + CH2OH(43) ⇔ C2H5O(127) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.93
S298 (cal/mol*K) = -36.06
G298 (kcal/mol) = -87.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2OH(43), C2H5O(127); CH2(S)(35), C2H5O(127); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_carbene CH2(S)(35)+CH2OH(43)=C2H5O(127) 7.188190e+10 0.444 -1.216
1025. CH2(S)(35) + CH2OH(43) ⇔ CH(27) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.0+3.4+4.2
Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -3.92
! Template reaction: H_Abstraction ! Flux pairs: CH2OH(43), CH3OH(36); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH2OH(43)=CH(27)+CH3OH(36) 6.040000e+01 2.950 11.980
1026. CH(27) + CH2O(208) ⇔ HCO(25) + CH2(S)(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.2+7.4
Arrhenius(A=(44.0276,'m^3/(mol*s)'), n=1.71331, Ea=(-4.17927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [CH_doublet;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.58
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -80.23
! Template reaction: Disproportionation ! Flux pairs: CH(27), CH2(S)(35); CH2O(208), HCO(25); ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [CH_doublet;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(27)+CH2O(208)=HCO(25)+CH2(S)(35) 4.402760e+07 1.713 -0.999
1027. CH(27) + CH2O(30) ⇔ HCO(25) + CH2(S)(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.0+5.7+6.2
Arrhenius(A=(6.24486e-05,'m^3/(mol*s)'), n=3.1925, Ea=(7.00819,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_doublet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -3.91
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CH(27), CH2(S)(35); ! Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_doublet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH(27)+CH2O(30)=HCO(25)+CH2(S)(35) 6.244855e+01 3.192 1.675
1028. CHO3(157) + CH2(S)(35) ⇔ S(316) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.8
Arrhenius(A=(7.23836e+08,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl_HNd] Euclidian distance = 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -83.90
S298 (cal/mol*K) = -37.46
G298 (kcal/mol) = -72.74
! Template reaction: 1+2_Cycloaddition ! Flux pairs: CH2(S)(35), S(316); CHO3(157), S(316); ! Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl_HNd] ! Euclidian distance = 2.0 ! family: 1+2_Cycloaddition CHO3(157)+CH2(S)(35)=S(316) 7.238358e+14 -0.586 0.852
1029. CH(27) + CH2O3(248) ⇔ CHO3(157) + CH2(S)(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.25
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -68.61
! Template reaction: Disproportionation ! Flux pairs: CH(27), CH2(S)(35); CH2O3(248), CHO3(157); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(27)+CH2O3(248)=CHO3(157)+CH2(S)(35) 1.719028e+13 0.000 0.000
1030. CH(27) + CH2O3(117) ⇔ CHO3(157) + CH2(S)(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.8+6.1+6.2
Arrhenius(A=(2.33167e+06,'m^3/(mol*s)'), n=0.0834028, Ea=(15.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_doublet;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.86
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -78.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_doublet;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(27)+CH2O3(117)=CHO3(157)+CH2(S)(35) 2.331674e+12 0.083 3.699
1031. CHO3(157) + CH2(S)(35) ⇔ CH(27) + CH2O3(236) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+4.8+5.4
Arrhenius(A=(0.00137858,'m^3/(mol*s)'), n=2.72489, Ea=(27.4396,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;OOC] for rate rule [CH2_singlet_H;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -3.96
! Template reaction: H_Abstraction ! Flux pairs: CHO3(157), CH2O3(236); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;OOC] for rate rule [CH2_singlet_H;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO3(157)+CH2(S)(35)=CH(27)+CH2O3(236) 1.378584e+03 2.725 6.558
1032. X(1) + X(1) + CH2(T)(28) ⇔ HX(5) + CHX(317) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.50
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = 2.82
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2(T)(28), CHX(317); CH2(T)(28), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2(T)(28)=HX(5)+CHX(317) 3.200e-02 0.000 0.000 STICK
1033. X(1) + CH2(T)(28) ⇔ CH2X(318) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2X(318); CH2(T)(28), CH2X(318); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH2(T)(28)=CH2X(318) 1.000e-01 0.000 6.320 STICK
1035. HO2(23) + CH(319) ⇔ O2(3) + CH2(T)(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_quartet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -50.55
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CH(319), CH2(T)(28); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_quartet] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(23)+CH(319)=O2(3)+CH2(T)(28) 4.949747e+10 0.000 -1.637
1036. CH(319) + HCO(25) ⇔ CO(13) + CH2(T)(28) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.4
Arrhenius(A=(1.27586e+08,'m^3/(mol*s)'), n=-0.182778, Ea=(2.90439,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [CH_quartet;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.84
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -84.22
! Template reaction: CO_Disproportionation ! Flux pairs: CH(319), CH2(T)(28); HCO(25), CO(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;HCO] for rate rule [CH_quartet;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation CH(319)+HCO(25)=CO(13)+CH2(T)(28) 1.275865e+14 -0.183 0.694
1037. H(18) + CH2(T)(28) ⇔ H2(4) + CH(319) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+1.2+3.4+4.5
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;H_rad] for rate rule [CH2_triplet_H;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = 0.89
G298 (kcal/mol) = -3.86
! Template reaction: H_Abstraction ! Flux pairs: H(18), H2(4); CH2(T)(28), CH(319); ! Estimated using template [Xbirad_H;H_rad] for rate rule [CH2_triplet_H;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(18)+CH2(T)(28)=H2(4)+CH(319) 7.000000e+13 0.000 30.274
1038. CH(319) + HOCO(74) ⇔ CO2(11) + CH2(T)(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.9+7.1
Arrhenius(A=(8470.55,'m^3/(mol*s)'), n=0.944813, Ea=(-0.474915,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.63
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -96.76
! Template reaction: Disproportionation ! Flux pairs: CH(319), CH2(T)(28); HOCO(74), CO2(11); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Rrad] for rate rule [CH_quartet;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH(319)+HOCO(74)=CO2(11)+CH2(T)(28) 8.470552e+09 0.945 -0.114
1039. CH(319) + CHO2(75) ⇔ CO2(11) + CH2(T)(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.1
Arrhenius(A=(28864.8,'m^3/(mol*s)'), n=0.548652, Ea=(8.30102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_quartet;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -112.07
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -109.94
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [CH_quartet;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH(319)+CHO2(75)=CO2(11)+CH2(T)(28) 2.886482e+10 0.549 1.984
1040. CO2(11) + CH2(T)(28) ⇔ S(320) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.9+6.7
Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(53.1225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CH2_triplet] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 48.3 to 53.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.54
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 19.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), S(320); CO2(11), S(320); ! Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CH2_triplet] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 48.3 to 53.1 kJ/mol to match endothermicity of reaction. CO2(11)+CH2(T)(28)=S(320) 2.339932e+07 2.021 12.697
1041. CO2(11) + CH2(T)(28) ⇔ S(321) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.9+6.5+6.8
Arrhenius(A=(505.108,'m^3/(mol*s)'), n=1.38538, Ea=(18.4636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;Y_1centerbirad] + [Cdd_Od;YJ] for rate rule [CO2;CH2_triplet] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 1.53
S298 (cal/mol*K) = -24.92
G298 (kcal/mol) = 8.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), S(321); CO2(11), S(321); ! Estimated using average of templates [Cd_R;Y_1centerbirad] + [Cdd_Od;YJ] for rate rule [CO2;CH2_triplet] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond CO2(11)+CH2(T)(28)=S(321) 5.051085e+08 1.385 4.413
1042. OH(20) + CH2(T)(28) ⇔ H2O(10) + CH(319) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_triplet_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.15
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -17.62
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CH2(T)(28), CH(319); ! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_triplet_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+CH2(T)(28)=H2O(10)+CH(319) 2.400000e+06 2.000 -0.490
1044. CH2(T)(28) + CH3(29) ⇔ CH(319) + CH4(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4-4.0-0.4+1.5
Arrhenius(A=(1.64e+06,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_triplet_H;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.46
S298 (cal/mol*K) = -4.93
G298 (kcal/mol) = -2.99
! Template reaction: H_Abstraction ! Flux pairs: CH3(29), CH4(2); CH2(T)(28), CH(319); ! Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_triplet_H;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+CH3(29)=CH(319)+CH4(2) 1.640000e+06 1.870 44.964
1045. CH2(T)(28) + CH3OO(89) ⇔ S(187) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -79.80
S298 (cal/mol*K) = -39.72
G298 (kcal/mol) = -67.96
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), S(187); CH3OO(89), S(187); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CH2(T)(28)+CH3OO(89)=S(187) 1.231447e+10 0.968 -0.479
1047. CH(319) + CH3OOH(98) ⇔ CH2(T)(28) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.9+3.5+4.4
Arrhenius(A=(8.76848e-07,'m^3/(mol*s)'), n=3.59136, Ea=(54.0119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.49
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -15.81
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CH(319), CH2(T)(28); ! Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] ! Euclidian distance = 2.0 ! family: H_Abstraction CH(319)+CH3OOH(98)=CH2(T)(28)+CH3OO(89) 8.768481e-01 3.591 12.909
1048. O(19) + CH2(T)(28) ⇔ OH(20) + CH(319) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-4.3-0.3+1.8
Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_triplet_H;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = -2.95
! Template reaction: H_Abstraction ! Flux pairs: O(19), OH(20); CH2(T)(28), CH(319); ! Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_triplet_H;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(19)+CH2(T)(28)=OH(20)+CH(319) 3.400000e+08 1.500 52.074
1049. CH(319) + CH2OH(43) ⇔ CH2(T)(28) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.97
S298 (cal/mol*K) = -3.03
G298 (kcal/mol) = -70.07
! Template reaction: Disproportionation ! Flux pairs: CH(319), CH2(T)(28); CH2OH(43), CH2O(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(319)+CH2OH(43)=CH2(T)(28)+CH2O(30) 1.719028e+13 0.000 0.000
1050. CH(319) + CH3O(37) ⇔ CH2(T)(28) + CH2O(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_quartet;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.67
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -79.87
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_quartet;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(319)+CH3O(37)=CH2(T)(28)+CH2O(30) 5.430000e+13 0.000 0.000
1051. CH2(T)(28) + CH2O(30) ⇔ C2H4O(322) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.38
S298 (cal/mol*K) = -31.84
G298 (kcal/mol) = -11.89
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), C2H4O(322); CH2O(30), C2H4O(322); ! Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(28)+CH2O(30)=C2H4O(322) 2.330000e+03 3.170 6.700
1052. CH2(T)(28) + CH2O(30) ⇔ C2H4O(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.0+4.7
Arrhenius(A=(10.1845,'m^3/(mol*s)'), n=1.51316, Ea=(51.0137,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;YJ] for rate rule [CO-HH_O;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -10.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), C2H4O(323); CH2O(30), C2H4O(323); ! Estimated using template [CO-HH_O;YJ] for rate rule [CO-HH_O;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2(T)(28)+CH2O(30)=C2H4O(323) 1.018447e+07 1.513 12.193
1053. CH2(T)(28) + CH3O2(93) ⇔ S(324) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.51
S298 (cal/mol*K) = -29.87
G298 (kcal/mol) = -88.61
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), S(324); CH3O2(93), S(324); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(28)+CH3O2(93)=S(324) 1.586813e+12 0.392 -0.370
1054. CH2O2(137) + CH3(29) ⇔ CH2(T)(28) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.7+7.0
Arrhenius(A=(68.9348,'m^3/(mol*s)'), n=1.685, Ea=(13.9746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.02
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -4.72
! Template reaction: H_Abstraction ! Flux pairs: CH3(29), CH2(T)(28); CH2O2(137), CH3O2(93); ! Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(137)+CH3(29)=CH2(T)(28)+CH3O2(93) 6.893475e+07 1.685 3.340
1056. CH(319) + CH3OOH(98) ⇔ CH2(T)(28) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.9+7.2
Arrhenius(A=(716.115,'m^3/(mol*s)'), n=1.4, Ea=(10.2194,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.70
S298 (cal/mol*K) = 2.21
G298 (kcal/mol) = -2.36
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CH(319), CH2(T)(28); ! Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH(319)+CH3OOH(98)=CH2(T)(28)+CH3O2(93) 7.161145e+08 1.400 2.443
1057. H2O2(24) + CH(319) ⇔ HO2(23) + CH2(T)(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.5+3.9+4.8
Arrhenius(A=(1.15836e-05,'m^3/(mol*s)'), n=3.32167, Ea=(48.2588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.08
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CH(319), CH2(T)(28); ! Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CH(319)=HO2(23)+CH2(T)(28) 1.158364e+01 3.322 11.534
1058. CH2(T)(28) + CH3O(37) ⇔ C2H5O(127) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.65
S298 (cal/mol*K) = -33.79
G298 (kcal/mol) = -87.58
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), C2H5O(127); CH3O(37), C2H5O(127); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CH2(T)(28)+CH3O(37)=C2H5O(127) 1.231447e+10 0.968 -0.479
1059. CH2(T)(28) + CH3O(37) ⇔ CH(319) + CH3OH(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.5+5.4+5.9
Arrhenius(A=(3.23227e-05,'m^3/(mol*s)'), n=3.2816, Ea=(15.8826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_triplet_H;O_rad/NonDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.58
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -4.58
! Template reaction: H_Abstraction ! Flux pairs: CH3O(37), CH3OH(36); CH2(T)(28), CH(319); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_triplet_H;O_rad/NonDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+CH3O(37)=CH(319)+CH3OH(36) 3.232274e+01 3.282 3.796
1060. CH2(T)(28) + CH2OH(43) ⇔ C2H5O(325) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -95.66
S298 (cal/mol*K) = -35.40
G298 (kcal/mol) = -85.12
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), C2H5O(325); CH2OH(43), C2H5O(325); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(28)+CH2OH(43)=C2H5O(325) 1.586813e+12 0.392 -0.370
1061. CH2(T)(28) + CH2OH(43) ⇔ CH2O(208) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad_H;Y_1centerbirad] for rate rule [C_rad_H;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.74
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -2.74
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); CH2OH(43), CH2O(208); ! Estimated using template [C_rad_H;Y_1centerbirad] for rate rule [C_rad_H;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+CH2OH(43)=CH2O(208)+CH3(29) 6.600000e+08 1.500 -0.890
1062. CH(319) + CH3OH(36) ⇔ CH2(T)(28) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.9+7.2
Arrhenius(A=(716.115,'m^3/(mol*s)'), n=1.4, Ea=(10.2194,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -5.22
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CH(319), CH2(T)(28); ! Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH(319)+CH3OH(36)=CH2(T)(28)+CH2OH(43) 7.161145e+08 1.400 2.443
1063. HCO(25) + CH2(T)(28) ⇔ CH2CHO(45) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -99.15
S298 (cal/mol*K) = -36.99
G298 (kcal/mol) = -88.13
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), CH2CHO(45); HCO(25), CH2CHO(45); ! Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination HCO(25)+CH2(T)(28)=CH2CHO(45) 1.586813e+12 0.392 -0.370
1064. CH(319) + CH2O(208) ⇔ HCO(25) + CH2(T)(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.2+7.4
Arrhenius(A=(44.0276,'m^3/(mol*s)'), n=1.71331, Ea=(-4.17927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [CH_quartet;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.32
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -89.37
! Template reaction: Disproportionation ! Flux pairs: CH(319), CH2(T)(28); CH2O(208), HCO(25); ! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rbirad] for rate rule [CH_quartet;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(319)+CH2O(208)=HCO(25)+CH2(T)(28) 4.402760e+07 1.713 -0.999
1065. CO(225) + CH3(29) ⇔ HCO(25) + CH2(T)(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.7+7.0
Arrhenius(A=(68.9348,'m^3/(mol*s)'), n=1.685, Ea=(13.9746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.70
S298 (cal/mol*K) = -3.03
G298 (kcal/mol) = -37.79
! Template reaction: H_Abstraction ! Flux pairs: CH3(29), CH2(T)(28); CO(225), HCO(25); ! Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO(225)+CH3(29)=HCO(25)+CH2(T)(28) 6.893475e+07 1.685 3.340
1066. CH(319) + CH2O(30) ⇔ HCO(25) + CH2(T)(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.0+5.7+6.2
Arrhenius(A=(6.24486e-05,'m^3/(mol*s)'), n=3.1925, Ea=(7.00819,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.19
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = -13.05
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CH(319), CH2(T)(28); ! Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH(319)+CH2O(30)=HCO(25)+CH2(T)(28) 6.244855e+01 3.192 1.675
1067. CHO3(157) + CH2(T)(28) ⇔ S(144) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -111.63
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -100.27
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), S(144); CHO3(157), S(144); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CHO3(157)+CH2(T)(28)=S(144) 1.231447e+10 0.968 -0.479
1068. CH(319) + CH2O3(248) ⇔ CHO3(157) + CH2(T)(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.71903e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.98
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = -77.75
! Template reaction: Disproportionation ! Flux pairs: CH(319), CH2(T)(28); CH2O3(248), CHO3(157); ! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH(319)+CH2O3(248)=CHO3(157)+CH2(T)(28) 1.719028e+13 0.000 0.000
1069. CH(319) + CH2O3(117) ⇔ CHO3(157) + CH2(T)(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.8+6.1+6.2
Arrhenius(A=(2.33167e+06,'m^3/(mol*s)'), n=0.0834028, Ea=(15.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_quartet;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.59
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -87.38
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Nd_Rrad] for rate rule [CH_quartet;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH(319)+CH2O3(117)=CHO3(157)+CH2(T)(28) 2.331674e+12 0.083 3.699
1070. CHO3(157) + CH2(T)(28) ⇔ CO3t2(112) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+06,'m^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO/H/NonDe;Y_1centerbirad] for rate rule [CO/H/NonDe;CH2_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -4.74
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); CHO3(157), CO3t2(112); ! Estimated using template [CO/H/NonDe;Y_1centerbirad] for rate rule [CO/H/NonDe;CH2_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction CHO3(157)+CH2(T)(28)=CO3t2(112)+CH3(29) 5.800000e+12 0.000 1.808
1071. CH(319) + CH2O3(236) ⇔ CHO3(157) + CH2(T)(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.9+3.5+4.4
Arrhenius(A=(8.76848e-07,'m^3/(mol*s)'), n=3.59136, Ea=(54.0119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -5.18
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CH(319), CH2(T)(28); ! Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] ! Euclidian distance = 2.0 ! family: H_Abstraction CH(319)+CH2O3(236)=CHO3(157)+CH2(T)(28) 8.768481e-01 3.591 12.909
1072. CHO3(157) + CH2(T)(28) ⇔ S(326) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4000,'m^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.53
S298 (cal/mol*K) = -29.34
G298 (kcal/mol) = -4.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), S(326); CHO3(157), S(326); ! Estimated using template [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO3(157)+CH2(T)(28)=S(326) 4.000000e+09 1.390 8.577
1073. CHO3(157) + CH2(T)(28) ⇔ S(327) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.0+3.4+4.1
Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CH2_triplet] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -14.75
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = -7.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), S(327); CHO3(157), S(327); ! Estimated using template [CO-NdH_O;YJ] for rate rule [CO-NdH_O;CH2_triplet] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CHO3(157)+CH2(T)(28)=S(327) 2.018712e+04 2.211 13.405
1074. CH2(S)(35) + CH2(T)(28) ⇔ CH(27) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-4.3-0.3+1.8
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_singlet_H;CH2_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.63
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -18.13
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); CH2(S)(35), CH(27); ! Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_singlet_H;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH2(T)(28)=CH(27)+CH3(29) 3.400000e+08 1.500 52.074
1075. CH2(T)(28) + CH2(T)(28) ⇔ CH(319) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2-4.3-0.3+1.8
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_triplet_H;CH2_triplet] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.90
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -8.98
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); CH2(T)(28), CH(319); ! Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_triplet_H;CH2_triplet] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+CH2(T)(28)=CH(319)+CH3(29) 3.400000e+08 1.500 52.074
1076. O(19) + CH2O(138) ⇔ CH2O2(92) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad Exact match found for rate rule [Y_rad;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = -34.81
G298 (kcal/mol) = -45.32
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2O(138), CH2O2(92); O(19), CH2O2(92); ! From training reaction 2 used for Y_rad;O_birad ! Exact match found for rate rule [Y_rad;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(19)+CH2O(138)=CH2O2(92) 1.667731e+09 1.126 -1.983
1077. H(18) + CHO2(328) ⇔ CH2O2(92) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -115.53
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = -107.01
! Template reaction: Birad_R_Recombination ! Flux pairs: H(18), CH2O2(92); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(18)+CHO2(328)=CH2O2(92) 1.000000e+13 0.000 0.000
1078. CH2O2(92) ⇔ C1OO1(329) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+13.5+13.6+13.7
Arrhenius(A=(5.94212e+13,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Cpri_rad_out_2H] Euclidian distance = 2.23606797749979 family: Birad_recombination""")
H298 (kcal/mol) = -53.95
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = -50.93
! Template reaction: Birad_recombination ! Flux pairs: CH2O2(92), C1OO1(329); ! Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Cpri_rad_out_2H] ! Euclidian distance = 2.23606797749979 ! family: Birad_recombination CH2O2(92)=C1OO1(329) 5.942119e+13 0.012 1.289
1079. X(1) + X(1) + CH2O2(92) ⇔ OX(48) + CH2OX(139) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.25
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -9.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(92), CH2OX(139); CH2O2(92), OX(48); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O2(92)=OX(48)+CH2OX(139) 1.600e-02 0.000 0.000 STICK
1080. X(1) + X(1) + CH2O2(92) ⇔ O2X(94) + CH2X(87) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.01
S298 (cal/mol*K) = -30.09
G298 (kcal/mol) = 1.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(92), O2X(94); CH2O2(92), CH2X(87); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O2(92)=O2X(94)+CH2X(87) 1.600e-02 0.000 0.000 STICK
1081. X(1) + X(1) + CH2O2(92) ⇔ HX(5) + CHO2X(330) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(30.5124,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 30.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = 16.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(92), CHO2X(330); CH2O2(92), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 30.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O2(92)=HX(5)+CHO2X(330) 3.200e-02 0.000 7.293 STICK
1082. X(1) + CH2O2(92) ⇔ SX(140) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -37.47
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -27.37
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(140); CH2O2(92), SX(140); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2O2(92)=SX(140) 8.500e-01 0.000 0.000 STICK
1083. X(1) + CH2O2(92) ⇔ CH2O2X(95) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -43.23
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -33.47
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), CH2O2X(95); CH2O2(92), CH2O2X(95); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2O2(92)=CH2O2X(95) 8.500e-01 0.000 0.000 STICK
1084. X(1) + CH2O2(92) ⇔ SX(331) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(331); CH2O2(92), SX(331); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+CH2O2(92)=SX(331) 1.000e-01 0.000 6.320 STICK
1085. HO2(23) + CHO2(328) ⇔ O2(3) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -66.28
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -64.24
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); CHO2(328), CH2O2(92); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(23)+CHO2(328)=O2(3)+CH2O2(92) 4.949747e+10 0.000 -1.637
1086. O2(3) + CH2O2(92) ⇔ CH2O4(332) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.6+3.9+4.6
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(72.5757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination Ea raised from 67.1 to 72.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.03
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = 24.58
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH2O4(332); O2(3), CH2O4(332); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination ! Ea raised from 67.1 to 72.6 kJ/mol to match endothermicity of reaction. O2(3)+CH2O2(92)=CH2O4(332) 2.129540e+11 0.348 17.346
1087. O2(3) + CH2O2(92) ⇔ CH2O4(333) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.5
Arrhenius(A=(212954,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -28.99
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH2O4(333); O2(3), CH2O4(333); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(3)+CH2O2(92)=CH2O4(333) 2.129540e+11 0.348 0.000
1088. HCO(25) + CHO2(328) ⇔ CO(13) + CH2O2(92) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -97.92
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); HCO(25), CO(13); ! Estimated using an average for rate rule [Y_1centerbirad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+CHO2(328)=CO(13)+CH2O2(92) 3.010000e+13 0.000 0.000
1089. CO(13) + CH2O2(92) ⇔ S(125) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe Exact match found for rate rule [COm;O_rad/NonDe] Euclidian distance = 0 family: R_Addition_COm""")
H298 (kcal/mol) = -22.03
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -11.29
! Template reaction: R_Addition_COm ! Flux pairs: CH2O2(92), S(125); CO(13), S(125); ! From training reaction 9 used for COm;O_rad/NonDe ! Exact match found for rate rule [COm;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Addition_COm CO(13)+CH2O2(92)=S(125) 3.410000e+07 0.000 3.000
1090. CO(13) + CH2O2(92) ⇔ S(334) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.5+5.8
Arrhenius(A=(649.393,'m^3/(mol*s)'), n=1.10167, Ea=(24.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -8.84
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = 0.01
! Template reaction: R_Addition_COm ! Flux pairs: CH2O2(92), S(334); CO(13), S(334); ! Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: R_Addition_COm CO(13)+CH2O2(92)=S(334) 6.493927e+08 1.102 5.893
1091. H2(4) + CHO2(328) ⇔ H(18) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.32
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -9.84
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+CHO2(328)=H(18)+CH2O2(92) 2.317758e+11 0.750 21.325
1092. HOCO(74) + CHO2(328) ⇔ CO2(11) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -113.55
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -110.46
! Template reaction: Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); HOCO(74), CO2(11); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+CHO2(328)=CO2(11)+CH2O2(92) 1.638813e+11 0.562 -0.135
1093. CHO2(328) + CHO2(75) ⇔ CO2(11) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -126.99
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -123.64
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(328)+CHO2(75)=CO2(11)+CH2O2(92) 6.925605e+10 0.677 -0.234
1094. CO2(11) + CH2O2(92) ⇔ S(335) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.4+3.5+4.1
Arrhenius(A=(364.868,'m^3/(mol*s)'), n=0.88, Ea=(53.8026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 50.4 to 53.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.05
S298 (cal/mol*K) = -33.15
G298 (kcal/mol) = 21.93
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(335); CO2(11), S(335); ! Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 50.4 to 53.8 kJ/mol to match endothermicity of reaction. CO2(11)+CH2O2(92)=S(335) 3.648676e+08 0.880 12.859
1095. CO2(11) + CH2O2(92) ⇔ S(336) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.9-7.8-3.2-0.8
Arrhenius(A=(1.47623e-05,'m^3/(mol*s)'), n=3.05919, Ea=(232.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 228.4 to 232.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.59
S298 (cal/mol*K) = -30.45
G298 (kcal/mol) = 63.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(336); CO2(11), S(336); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_Cdd-O2d;OJ-O2s] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 228.4 to 232.5 kJ/mol to match endothermicity of reaction. CO2(11)+CH2O2(92)=S(336) 1.476229e+01 3.059 55.565
1096. CO2(11) + CH2O2(92) ⇔ S(337) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.0+4.3+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(56.2397,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond Ea raised from 54.2 to 56.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.58
S298 (cal/mol*K) = -29.54
G298 (kcal/mol) = 21.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(337); CO2(11), S(337); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond ! Ea raised from 54.2 to 56.2 kJ/mol to match endothermicity of reaction. CO2(11)+CH2O2(92)=S(337) 8.040000e+06 1.680 13.442
1097. CO2(11) + CH2O2(92) ⇔ S(338) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+1.8+3.1+3.8
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(43.3217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.38
S298 (cal/mol*K) = -33.10
G298 (kcal/mol) = 10.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(338); CO2(11), S(338); ! Estimated using template [Cd_R;OJ-O2s] for rate rule [CO2;OJ-O2s] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CO2(11)+CH2O2(92)=S(338) 7.381143e+00 3.059 10.354
1098. OH(20) + CH2O2(92) ⇔ H2O(10) + CHO2(328) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = -3.92
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); CH2O2(92), CHO2(328); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+CH2O2(92)=H2O(10)+CHO2(328) 6.000000e+13 0.000 0.000
1099. OH(20) + CH2O2(92) ⇔ CH3O3(165) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -37.78
S298 (cal/mol*K) = -33.24
G298 (kcal/mol) = -27.88
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH3O3(165); OH(20), CH3O3(165); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH2O2(92)=CH3O3(165) 1.131090e+11 0.519 0.000
1100. OH(20) + CH2O2(92) ⇔ CH3O3(164) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.55
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = -90.43
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH3O3(164); OH(20), CH3O3(164); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination OH(20)+CH2O2(92)=CH3O3(164) 1.131090e+11 0.519 0.000
1101. CHO2(328) + CH4(2) ⇔ CH2O2(92) + CH3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -10.71
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO2(328)+CH4(2)=CH2O2(92)+CH3(29) 2.006512e+11 0.833 15.521
1102. CH2O2(92) + CH3(29) ⇔ S(187) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -70.27
S298 (cal/mol*K) = -37.56
G298 (kcal/mol) = -59.08
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(187); CH3(29), S(187); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3(29)=S(187) 1.131090e+11 0.519 0.000
1103. CH2O2(92) + CH3(29) ⇔ S(314) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(113109,'m^3/(mol*s)'), n=0.518507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0123104015705, var=1.98462212699, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C Total Standard Deviation in ln(k): 2.8551336178 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.40
S298 (cal/mol*K) = -34.81
G298 (kcal/mol) = -82.02
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(314); CH3(29), S(314); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C ! Total Standard Deviation in ln(k): 2.8551336178 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3(29)=S(314) 1.131090e+11 0.519 0.000
1105. CHO2(328) + CH3OOH(98) ⇔ CH2O2(92) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -29.41
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -29.51
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CHO2(328)+CH3OOH(98)=CH2O2(92)+CH3OO(89) 8.700000e+12 0.000 4.750
1106. CH2O2(92) + CH3OO(89) ⇔ S(339) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -22.75
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -12.19
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(339); CH3OO(89), S(339); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3OO(89)=S(339) 1.064770e+11 0.348 0.000
1107. CH2O2(92) + CH3OO(89) ⇔ S(340) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.33
S298 (cal/mol*K) = -40.83
G298 (kcal/mol) = -66.17
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(340); CH3OO(89), S(340); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3OO(89)=S(340) 1.064770e+11 0.348 0.000
1108. O(19) + CH2O2(92) ⇔ CH2O3(116) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -52.39
S298 (cal/mol*K) = -27.55
G298 (kcal/mol) = -44.18
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CH2O3(116); CH2O2(92), CH2O3(116); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(19)+CH2O2(92)=CH2O3(116) 1.231447e+10 0.968 -0.479
1109. O(19) + CH2O2(92) ⇔ CH2O3(117) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -96.88
S298 (cal/mol*K) = -27.79
G298 (kcal/mol) = -88.60
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), CH2O3(117); CH2O2(92), CH2O3(117); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/O;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(19)+CH2O2(92)=CH2O3(117) 1.667731e+09 1.126 -1.983
1110. OH(20) + CHO2(328) ⇔ O(19) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -10.75
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); CHO2(328), CH2O2(92); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(20)+CHO2(328)=O(19)+CH2O2(92) 2.033255e+08 1.437 14.527
1111. CHO2(328) + CH2OH(43) ⇔ CH2O(30) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -83.77
! Template reaction: Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); CH2OH(43), CH2O(30); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO2(328)+CH2OH(43)=CH2O(30)+CH2O2(92) 1.045868e+13 0.000 0.000
1112. CHO2(328) + CH3O(37) ⇔ CH2O(30) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -93.57
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO2(328)+CH3O(37)=CH2O(30)+CH2O2(92) 4.470382e+12 0.375 -0.222
1113. CH2O(30) + CH2O2(92) ⇔ S(341) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.3+5.2+5.7
Arrhenius(A=(0.651975,'m^3/(mol*s)'), n=2.025, Ea=(30.5746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = -6.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(341); CH2O(30), S(341); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(30)+CH2O2(92)=S(341) 6.519745e+05 2.025 7.307
1114. CH2O(30) + CH2O2(92) ⇔ S(342) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7-5.9-2.0+0.0
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(189.982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 185.9 to 190.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.42
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = 54.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(342); CH2O(30), S(342); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-HH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 185.9 to 190.0 kJ/mol to match endothermicity of reaction. CH2O(30)+CH2O2(92)=S(342) 7.381143e+00 3.059 45.407
1115. CH2O(30) + CH2O2(92) ⇔ S(343) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+4.9
Arrhenius(A=(0.0976671,'m^3/(mol*s)'), n=1.99293, Ea=(23.8335,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -13.64
S298 (cal/mol*K) = -29.27
G298 (kcal/mol) = -4.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(343); CH2O(30), S(343); ! Estimated using template [CO-HH_O;CsJ] for rate rule [CO-HH_O;CsJ-OsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CH2O(30)+CH2O2(92)=S(343) 9.766712e+04 1.993 5.696
1116. CH2O(30) + CH2O2(92) ⇔ S(344) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""From training reaction 2768 used for CO-HH_O;OJ-O2s Exact match found for rate rule [CO-HH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.24
S298 (cal/mol*K) = -35.83
G298 (kcal/mol) = 8.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(344); CH2O(30), S(344); ! From training reaction 2768 used for CO-HH_O;OJ-O2s ! Exact match found for rate rule [CO-HH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(30)+CH2O2(92)=S(344) 4.245000e-02 3.486 22.640
1117. CH2O2(137) + CH3O2(93) ⇔ CH2O2(92) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -27.33
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -27.05
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O2(137)+CH3O2(93)=CH2O2(92)+CH3O2(93) 8.700000e+12 0.000 4.750
1118. CH2O2(137) + CH3OO(89) ⇔ CH2O2(92) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.54
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -13.60
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O2(137)+CH3OO(89)=CH2O2(92)+CH3O2(93) 2.100000e+13 0.000 5.305
1119. CHO2(328) + CH3OOH(98) ⇔ CH2O2(92) + CH3O2(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.62
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -16.06
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO2(328)+CH3OOH(98)=CH2O2(92)+CH3O2(93) 2.100000e+13 0.000 5.305
1120. CH2O2(92) + CH3O2(93) ⇔ S(345) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -80.98
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -69.17
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(345); CH3O2(93), S(345); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3O2(93)=S(345) 1.064770e+11 0.348 0.000
1121. CH2O2(92) + CH3O2(93) ⇔ S(346) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.79
S298 (cal/mol*K) = -35.06
G298 (kcal/mol) = -79.34
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(346); CH3O2(93), S(346); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3O2(93)=S(346) 1.064770e+11 0.348 0.000
1122. H2O2(24) + CHO2(328) ⇔ HO2(23) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.00
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -27.28
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); CHO2(328), CH2O2(92); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+CHO2(328)=HO2(23)+CH2O2(92) 1.419702e+07 1.661 8.142
1123. HO2(23) + CH2O2(92) ⇔ CH3O4(347) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -34.56
G298 (kcal/mol) = -12.62
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH3O4(347); HO2(23), CH3O4(347); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH2O2(92)=CH3O4(347) 1.064770e+11 0.348 0.000
1124. HO2(23) + CH2O2(92) ⇔ CH3O4(143) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.50
S298 (cal/mol*K) = -39.93
G298 (kcal/mol) = -66.60
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), CH3O4(143); HO2(23), CH3O4(143); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+CH2O2(92)=CH3O4(143) 1.064770e+11 0.348 0.000
1125. CHO2(328) + CH3OH(36) ⇔ CH2O2(92) + CH3O(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.9+5.3
Arrhenius(A=(7.29932,'m^3/(mol*s)'), n=1.55, Ea=(25.6166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.34
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -9.12
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CHO2(328)+CH3OH(36)=CH2O2(92)+CH3O(37) 7.299315e+06 1.550 6.123
1126. CH2O2(92) + CH3O(37) ⇔ S(129) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -33.13
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = -22.75
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(129); CH3O(37), S(129); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3O(37)=S(129) 1.810000e+12 -0.000 0.000
1127. CH2O2(92) + CH3O(37) ⇔ S(348) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.63
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -81.11
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(348); CH3O(37), S(348); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH3O(37)=S(348) 1.810000e+12 -0.000 0.000
1128. CH2O(208) + CH3O2(93) ⇔ CH2O2(92) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.57
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -19.60
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O(208)+CH3O2(93)=CH2O2(92)+CH2OH(43) 8.700000e+12 0.000 4.750
1129. CH2O(208) + CH3OO(89) ⇔ CH2O2(92) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -6.15
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH2O(208)+CH3OO(89)=CH2O2(92)+CH2OH(43) 2.100000e+13 0.000 5.305
1130. CHO2(328) + CH3OH(36) ⇔ CH2O2(92) + CH2OH(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -18.92
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO2(328)+CH3OH(36)=CH2O2(92)+CH2OH(43) 2.100000e+13 0.000 5.305
1131. CH2O2(92) + CH2OH(43) ⇔ S(349) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -78.81
S298 (cal/mol*K) = -41.97
G298 (kcal/mol) = -66.30
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(349); CH2OH(43), S(349); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH2OH(43)=S(349) 1.064770e+11 0.348 0.000
1132. CH2O2(92) + CH2OH(43) ⇔ S(350) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.86
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -79.09
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(350); CH2OH(43), S(350); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH2OH(43)=S(350) 1.064770e+11 0.348 0.000
1133. CHO2(328) + CH2O(208) ⇔ HCO(25) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -105.24
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -103.07
! Template reaction: Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); CH2O(208), HCO(25); ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CHO2(328)+CH2O(208)=HCO(25)+CH2O2(92) 3.300000e+08 1.500 -0.890
1134. CO(225) + CH3O2(93) ⇔ HCO(25) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -61.01
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -60.12
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CO(225), HCO(25); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(225)+CH3O2(93)=HCO(25)+CH2O2(92) 8.700000e+12 0.000 4.750
1135. CO(225) + CH3OO(89) ⇔ HCO(25) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -48.22
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = -46.67
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); CO(225), HCO(25); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO(225)+CH3OO(89)=HCO(25)+CH2O2(92) 2.100000e+13 0.000 5.305
1136. CHO2(328) + CH2O(30) ⇔ HCO(25) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.11
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -26.75
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO2(328)+CH2O(30)=HCO(25)+CH2O2(92) 5.012624e+10 0.285 1.380
1137. HCO(25) + CH2O2(92) ⇔ S(144) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.49
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = -93.57
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(144); HCO(25), S(144); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH2O2(92)=S(144) 1.064770e+11 0.348 0.000
1138. HCO(25) + CH2O2(92) ⇔ S(100) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -81.11
S298 (cal/mol*K) = -37.14
G298 (kcal/mol) = -70.04
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(100); HCO(25), S(100); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(25)+CH2O2(92)=S(100) 1.064770e+11 0.348 0.000
1139. CHO2(328) + CH2O3(248) ⇔ CHO3(157) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.90
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -91.45
! Template reaction: Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); CH2O3(248), CHO3(157); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CHO2(328)+CH2O3(248)=CHO3(157)+CH2O2(92) 1.045868e+13 0.000 0.000
1140. CHO2(328) + CH2O3(117) ⇔ CHO3(157) + CH2O2(92) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -101.08
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(328)+CH2O3(117)=CHO3(157)+CH2O2(92) 3.620000e+12 0.000 0.000
1141. CO3t2(112) + CH3O2(93) ⇔ CHO3(157) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -17.59
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [O/H/NonDeO;CO_rad/NonDe] ! Euclidian distance = 0 ! family: H_Abstraction CO3t2(112)+CH3O2(93)=CHO3(157)+CH2O2(92) 1.582731e-04 4.663 41.320
1142. CO3t2(112) + CH3OO(89) ⇔ CHO3(157) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6-2.8+0.7+2.5
Arrhenius(A=(0.00906,'m^3/(mol*s)'), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.00
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = -4.14
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); CO3t2(112), CHO3(157); ! Estimated using template [C_pri;CO_rad/NonDe] for rate rule [C/H3/O;CO_rad/NonDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CO3t2(112)+CH3OO(89)=CHO3(157)+CH2O2(92) 9.060000e+03 2.750 41.233
1143. CHO2(328) + CH2O3(236) ⇔ CHO3(157) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -18.88
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CHO2(328)+CH2O3(236)=CHO3(157)+CH2O2(92) 8.700000e+12 0.000 4.750
1144. CHO3(157) + CH2O2(92) ⇔ S(351) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.3+5.8
Arrhenius(A=(854.245,'m^3/(mol*s)'), n=1.135, Ea=(34.5013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -34.11
G298 (kcal/mol) = 1.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(351); CHO3(157), S(351); ! Estimated using average of templates [R_R;CsJ-OsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-OsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(157)+CH2O2(92)=S(351) 8.542455e+08 1.135 8.246
1145. CHO3(157) + CH2O2(92) ⇔ S(352) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-7.2-2.9-0.6
Arrhenius(A=(7.38114e-06,'m^3/(mol*s)'), n=3.05919, Ea=(214.967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 213.1 to 215.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.93
S298 (cal/mol*K) = -30.28
G298 (kcal/mol) = 59.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(352); CHO3(157), S(352); ! Estimated using template [R_R;OJ-O2s] for rate rule [Od_CO-NdH;OJ-O2s] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 213.1 to 215.0 kJ/mol to match endothermicity of reaction. CHO3(157)+CH2O2(92)=S(352) 7.381143e+00 3.059 51.378
1146. CHO3(157) + CH2O2(92) ⇔ S(353) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.1+3.9+4.4
Arrhenius(A=(8.09579,'m^3/(mol*s)'), n=1.29734, Ea=(31.9242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -26.33
G298 (kcal/mol) = -0.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(353); CHO3(157), S(353); ! Estimated using template [CO_O;CsJ] for rate rule [CO-NdH_O;CsJ-OsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CHO3(157)+CH2O2(92)=S(353) 8.095794e+06 1.297 7.630
1147. CHO3(157) + CH2O2(92) ⇔ S(354) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9-1.9+0.4+1.7
Arrhenius(A=(0.04245,'cm^3/(mol*s)'), n=3.486, Ea=(94.7258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 5.95
S298 (cal/mol*K) = -28.17
G298 (kcal/mol) = 14.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(354); CHO3(157), S(354); ! Estimated using an average for rate rule [CO-NdH_O;OJ-O2s] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CHO3(157)+CH2O2(92)=S(354) 4.245000e-02 3.486 22.640
1148. CHO3(157) + CH2O2(92) ⇔ S(355) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -52.43
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -41.96
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(355); CHO3(157), S(355); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH2O2(92)=S(355) 1.064770e+11 0.348 0.000
1149. CHO3(157) + CH2O2(92) ⇔ S(356) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -108.01
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = -95.94
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(356); CHO3(157), S(356); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+CH2O2(92)=S(356) 1.064770e+11 0.348 0.000
1150. CH(27) + CH3O2(93) ⇔ CH2(S)(35) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.9+3.5+4.4
Arrhenius(A=(8.76848e-07,'m^3/(mol*s)'), n=3.59136, Ea=(54.0119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_doublet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.68
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -4.21
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CH(27), CH2(S)(35); ! Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_doublet] ! Euclidian distance = 2.0 ! family: H_Abstraction CH(27)+CH3O2(93)=CH2(S)(35)+CH2O2(92) 8.768481e-01 3.591 12.909
1151. CH2(S)(35) + CH2O2(92) ⇔ CH(27) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.0+3.4+4.2
Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.11
S298 (cal/mol*K) = 0.45
G298 (kcal/mol) = -9.24
! Template reaction: H_Abstraction ! Flux pairs: CH2O2(92), CH3OO(89); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_singlet_H;C_rad/H2/O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+CH2O2(92)=CH(27)+CH3OO(89) 6.040000e+01 2.950 11.980
1152. CH2(T)(28) + CH2O2(92) ⇔ S(134) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(12314.5,'m^3/(mol*s)'), n=0.968108, Ea=(-2.00346,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -82.44
S298 (cal/mol*K) = -38.53
G298 (kcal/mol) = -70.96
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), S(134); CH2O2(92), S(134); ! Estimated using an average for rate rule [O_rad/NonDe;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination CH2(T)(28)+CH2O2(92)=S(134) 1.231447e+10 0.968 -0.479
1153. CH2(T)(28) + CH2O2(92) ⇔ S(357) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -97.05
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -88.29
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), S(357); CH2O2(92), S(357); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(28)+CH2O2(92)=S(357) 1.586813e+12 0.392 -0.370
1154. CH(319) + CH3O2(93) ⇔ CH2(T)(28) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.9+3.5+4.4
Arrhenius(A=(8.76848e-07,'m^3/(mol*s)'), n=3.59136, Ea=(54.0119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.41
S298 (cal/mol*K) = 3.14
G298 (kcal/mol) = -13.35
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CH(319), CH2(T)(28); ! Estimated using template [O/H/NonDeO;Y_rad_birad_trirad_quadrad] for rate rule [O/H/NonDeO;CH_quartet] ! Euclidian distance = 2.0 ! family: H_Abstraction CH(319)+CH3O2(93)=CH2(T)(28)+CH2O2(92) 8.768481e-01 3.591 12.909
1155. CH2(T)(28) + CH2O2(92) ⇔ CH(319) + CH3OO(89) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.0+3.4+4.2
Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_triplet_H;C_rad/H2/O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.38
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: CH2O2(92), CH3OO(89); CH2(T)(28), CH(319); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [CH2_triplet_H;C_rad/H2/O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+CH2O2(92)=CH(319)+CH3OO(89) 6.040000e+01 2.950 11.980
1156. CHO2(328) + CH3(29) ⇔ CH2(T)(28) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.7+7.0
Arrhenius(A=(68.9348,'m^3/(mol*s)'), n=1.685, Ea=(13.9746,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.02
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -4.72
! Template reaction: H_Abstraction ! Flux pairs: CH3(29), CH2(T)(28); CHO2(328), CH2O2(92); ! Estimated using average of templates [C_rad_H;Y_1centerbirad] + [CH3_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [CH3_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO2(328)+CH3(29)=CH2(T)(28)+CH2O2(92) 6.893475e+07 1.685 3.340
1157. CHO2(328) + CH3O2(93) ⇔ CH2O2(92) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -27.33
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -27.05
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CHO2(328)+CH3O2(93)=CH2O2(92)+CH2O2(92) 8.700000e+12 0.000 4.750
1158. CHO2(328) + CH3OO(89) ⇔ CH2O2(92) + CH2O2(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.54
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -13.60
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CHO2(328)+CH3OO(89)=CH2O2(92)+CH2O2(92) 2.100000e+13 0.000 5.305
1159. CH2O2(92) + CH2O2(92) ⇔ S(358) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -25.24
S298 (cal/mol*K) = -34.22
G298 (kcal/mol) = -15.04
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(358); CH2O2(92), S(358); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH2O2(92)=S(358) 5.323850e+10 0.348 0.000
1160. CH2O2(92) + CH2O2(92) ⇔ S(359) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -80.98
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -69.17
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(359); CH2O2(92), S(359); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH2O2(92)=S(359) 1.064770e+11 0.348 0.000
1161. CH2O2(92) + CH2O2(92) ⇔ S(360) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.9
Arrhenius(A=(53238.5,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -92.03
S298 (cal/mol*K) = -35.17
G298 (kcal/mol) = -81.55
! Template reaction: R_Recombination ! Flux pairs: CH2O2(92), S(360); CH2O2(92), S(360); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+CH2O2(92)=S(360) 5.323850e+10 0.348 0.000
1162. X(1) + X(1) + C2H6(41) ⇔ HX(5) + C2H5X(50) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.096, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = -2.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(41), C2H5X(50); C2H6(41), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H6(41)=HX(5)+C2H5X(50) 9.600e-02 0.000 0.000 STICK
1163. X(1) + C2H6(41) ⇔ C2H6X(361) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -15.45
G298 (kcal/mol) = -1.28
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), C2H6X(361); C2H6(41), C2H6X(361); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+C2H6(41)=C2H6X(361) 1.000e-01 0.000 0.000 STICK
1164. CO(13) + C2H6(41) ⇔ C3H6O(362) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-11.4-4.7-1.3
Arrhenius(A=(548400,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 4 C2H6-2 + CO <=> C3H6O-2 in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_pri/NonDeC] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.42
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = 9.93
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6(41), C3H6O(362); CO(13), C3H6O(362); ! Matched reaction 4 C2H6-2 + CO <=> C3H6O-2 in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_pri/NonDeC] ! family: 1,2_Insertion_CO CO(13)+C2H6(41)=C3H6O(362) 5.484000e+05 2.530 85.500
1165. CO(13) + C2H6(41) ⇔ C3H6O(363) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-16.2-8.0-3.8
Arrhenius(A=(538,'cm^3/(mol*s)'), n=3.29, Ea=(437.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 C2H6 + CO <=> C3H6O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methyl_C_methyl] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -5.52
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 3.77
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H6(41), C3H6O(363); CO(13), C3H6O(363); ! Matched reaction 1 C2H6 + CO <=> C3H6O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methyl_C_methyl] ! family: 1,2_Insertion_CO CO(13)+C2H6(41)=C3H6O(363) 5.380000e+02 3.290 104.500
1167. CO2(11) + C2H6(41) ⇔ S(364) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-9.9-3.9-0.8
Arrhenius(A=(130800,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 12.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 20.62
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = 29.01
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6(41), S(364); CO2(11), S(364); ! Estimated using template [CO2;C_pri/NonDeC] for rate rule [CO2_Od;C_pri/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 12.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H6(41)=S(364) 1.308000e+05 2.560 76.600
1168. CO2(11) + C2H6(41) ⇔ S(365) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-19.9-10.8-6.1
Arrhenius(A=(292,'cm^3/(mol*s)'), n=3.13, Ea=(493.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Od;Cs_Cs] for rate rule [CO2_Od;C_methyl_C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 16.08
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = 24.48
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6(41), S(365); CO2(11), S(365); ! Estimated using template [CO2_Od;Cs_Cs] for rate rule [CO2_Od;C_methyl_C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H6(41)=S(365) 2.920000e+02 3.130 118.000
1169. CO2(11) + C2H6(41) ⇔ S(366) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-9.9-3.9-0.8
Arrhenius(A=(130800,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C2H6 + CO2 <=> C3H6O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_pri/NonDeC] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 6.19
S298 (cal/mol*K) = -27.70
G298 (kcal/mol) = 14.44
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H6(41), S(366); CO2(11), S(366); ! Matched reaction 3 C2H6 + CO2 <=> C3H6O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_pri/NonDeC] ! family: 1,3_Insertion_CO2 CO2(11)+C2H6(41)=S(366) 1.308000e+05 2.560 76.600
1170. HOCO(74) + C2H5(42) ⇔ CO2(11) + C2H6(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -13.52
G298 (kcal/mol) = -95.10
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H6(41); HOCO(74), CO2(11); ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+C2H5(42)=CO2(11)+C2H6(41) 2.410000e+12 0.000 0.000
1171. CHO2(75) + C2H5(42) ⇔ CO2(11) + C2H6(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -14.42
G298 (kcal/mol) = -108.27
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+C2H5(42)=CO2(11)+C2H6(41) 2.306766e+12 -0.070 1.200
1172. CH3OO(89) + C2H6(41) ⇔ CH3OOH(98) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.5+4.3+5.4
Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 216 CH3O2 + C2H6 <=> CH3OOH_p + C2H5b in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;OOC] family: H_Abstraction""")
H298 (kcal/mol) = 14.99
S298 (cal/mol*K) = 2.83
G298 (kcal/mol) = 14.15
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH3OOH(98); C2H6(41), C2H5(42); ! Matched reaction 216 CH3O2 + C2H6 <=> CH3OOH_p + C2H5b in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;OOC] ! family: H_Abstraction CH3OO(89)+C2H6(41)=CH3OOH(98)+C2H5(42) 1.900000e+01 3.640 17.100
1175. CH3OOH(98) + C2H5(42) ⇔ CH3O2(93) + C2H6(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.6+3.9+4.7
Arrhenius(A=(1.29101e-09,'m^3/(mol*s)'), n=4.34, Ea=(29.3926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -0.70
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); C2H5(42), C2H6(41); ! Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OOH(98)+C2H5(42)=CH3O2(93)+C2H6(41) 1.291012e-03 4.340 7.025
1176. CH3OH(36) + C2H5(42) ⇔ CH3O(37) + C2H6(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 390 CH4O-2 + C2H5 <=> C2H6 + CH3O-2 in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;O_rad/NonDeC] family: H_Abstraction""")
H298 (kcal/mol) = 4.08
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = 6.25
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); C2H5(42), C2H6(41); ! Matched reaction 390 CH4O-2 + C2H5 <=> C2H6 + CH3O-2 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;O_rad/NonDeC] ! family: H_Abstraction CH3OH(36)+C2H5(42)=CH3O(37)+C2H6(41) 1.440000e+01 3.100 8.940
1177. CH2O(208) + C2H5(42) ⇔ HCO(25) + C2H6(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.82
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = -87.70
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H6(41); CH2O(208), HCO(25); ! Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(208)+C2H5(42)=HCO(25)+C2H6(41) 2.306766e+12 -0.070 1.200
1178. CH2O3(248) + C2H5(42) ⇔ CHO3(157) + C2H6(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -80.49
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = -76.09
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H6(41); CH2O3(248), CHO3(157); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(248)+C2H5(42)=CHO3(157)+C2H6(41) 2.410000e+12 0.000 0.000
1179. CH2O3(117) + C2H5(42) ⇔ CHO3(157) + C2H6(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.09
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -85.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(117)+C2H5(42)=CHO3(157)+C2H6(41) 2.900000e+12 0.000 0.000
1180. CHO3(157) + C2H6(41) ⇔ CH2O3(236) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.5+4.3+5.4
Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 216 used for C/H3/Cs\H3;OOC Exact match found for rate rule [C/H3/Cs\H3;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = 5.39
G298 (kcal/mol) = 3.52
! Template reaction: H_Abstraction ! Flux pairs: CHO3(157), CH2O3(236); C2H6(41), C2H5(42); ! From training reaction 216 used for C/H3/Cs\H3;OOC ! Exact match found for rate rule [C/H3/Cs\H3;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CHO3(157)+C2H6(41)=CH2O3(236)+C2H5(42) 1.900000e+01 3.640 17.100
1181. CH2(S)(35) + C2H6(41) ⇔ C3H8(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(2.62043e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.59
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = -97.47
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2H6(41), C3H8(367); CH2(S)(35), C3H8(367); ! Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+C2H6(41)=C3H8(367) 2.620427e+12 0.189 -0.354 DUPLICATE
1182. CH2(S)(35) + C2H6(41) ⇔ C3H8(367) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;RR'] for rate rule [carbene;C_methyl_C_methyl] Euclidian distance = 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.59
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = -97.47
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2H6(41), C3H8(367); CH2(S)(35), C3H8(367); ! Estimated using template [carbene;RR'] for rate rule [carbene;C_methyl_C_methyl] ! Euclidian distance = 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+C2H6(41)=C3H8(367) 7.188190e+10 0.444 -1.216 DUPLICATE
1186. H(18) + C2H4(368) ⇔ C2H5(42) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -108.07
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = -99.92
! Template reaction: Birad_R_Recombination ! Flux pairs: H(18), C2H5(42); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(18)+C2H4(368)=C2H5(42) 1.000000e+13 0.000 0.000
1187. H(18) + C2H4(369) ⇔ C2H5(42) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(1.56573e+08,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -102.29
S298 (cal/mol*K) = -25.24
G298 (kcal/mol) = -94.77
! Template reaction: R_Recombination ! Flux pairs: C2H4(369), C2H5(42); H(18), C2H5(42); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(18)+C2H4(369)=C2H5(42) 1.565734e+14 0.063 0.000
1188. X(1) + X(1) + C2H5(42) ⇔ CH2X(87) + CH3X(7) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(29.7763,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 29.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.80
S298 (cal/mol*K) = -31.82
G298 (kcal/mol) = 17.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H5(42), CH3X(7); C2H5(42), CH2X(87); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 29.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H5(42)=CH2X(87)+CH3X(7) 1.600e-02 0.000 7.117 STICK
1189. X(1) + X(1) + C2H5(42) ⇔ HX(5) + C2H4X(370) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.02
S298 (cal/mol*K) = -29.21
G298 (kcal/mol) = 1.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H5(42), C2H4X(370); C2H5(42), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H5(42)=HX(5)+C2H4X(370) 4.800e-02 0.000 0.000 STICK
1190. X(1) + X(1) + C2H5(42) ⇔ HX(5) + C2H4X(371) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(8.345,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 8.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.08
S298 (cal/mol*K) = -32.48
G298 (kcal/mol) = 11.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H5(42), C2H4X(371); C2H5(42), HX(5); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 8.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H5(42)=HX(5)+C2H4X(371) 3.200e-02 0.000 1.995 STICK
1191. X(1) + C2H5(42) ⇔ C2H5X(50) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -48.71
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -36.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), C2H5X(50); C2H5(42), C2H5X(50); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H5(42)=C2H5X(50) 8.500e-01 0.000 0.000 STICK
1192. X(1) + C2H5(42) ⇔ C2H5X(372) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), C2H5X(372); C2H5(42), C2H5X(372); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. X(1)+C2H5(42)=C2H5X(372) 1.000e-01 0.000 6.320 STICK
1193. HO2(23) + C2H4(368) ⇔ O2(3) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.1+4.9+4.9
Arrhenius(A=(49497.5,'m^3/(mol*s)'), n=0, Ea=(-6.8513,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -58.82
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -57.16
! Template reaction: H_Abstraction ! Flux pairs: HO2(23), O2(3); C2H4(368), C2H5(42); ! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction HO2(23)+C2H4(368)=O2(3)+C2H5(42) 4.949747e+10 0.000 -1.637
1194. S(314) ⇔ O2(3) + C2H5(42) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.9+9.1+10.1
Arrhenius(A=(9.49e+21,'s^-1'), n=-2.41, Ea=(35.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] family: R_Recombination""")
H298 (kcal/mol) = 33.89
S298 (cal/mol*K) = 34.06
G298 (kcal/mol) = 23.74
! Template reaction: R_Recombination ! Flux pairs: S(314), C2H5(42); S(314), O2(3); ! Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C] ! family: R_Recombination S(314)=O2(3)+C2H5(42) 9.490000e+21 -2.410 35.800
1195. CO(13) + C2H5(42) ⇔ C3H5O(373) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-9.6-3.9-0.9
Arrhenius(A=(0.177595,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.07
S298 (cal/mol*K) = -30.98
G298 (kcal/mol) = 13.31
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H5(42), C3H5O(373); CO(13), C3H5O(373); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(13)+C2H5(42)=C3H5O(373) 1.775954e+05 2.368 72.970
1196. HCO(25) + C2H4(368) ⇔ CO(13) + C2H5(42) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -92.30
S298 (cal/mol*K) = -4.93
G298 (kcal/mol) = -90.83
! Template reaction: CO_Disproportionation ! Flux pairs: C2H4(368), C2H5(42); HCO(25), CO(13); ! Estimated using an average for rate rule [Y_1centerbirad;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(25)+C2H4(368)=CO(13)+C2H5(42) 3.010000e+13 0.000 0.000
1197. HCO(25) + C2H4(369) ⇔ CO(13) + C2H5(42) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(2.6953e+09,'m^3/(mol*s)'), n=-0.548333, Ea=(1.64222,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;HCO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -86.52
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -85.68
! Template reaction: CO_Disproportionation ! Estimated using an average for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(25)+C2H4(369)=CO(13)+C2H5(42) 2.695301e+15 -0.548 0.393
1198. C3H5O(374) ⇔ CO(13) + C2H5(42) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.9+12.1+12.7
Arrhenius(A=(8.417e+12,'s^-1'), n=0.428, Ea=(15.009,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training This reaction matched rate rule [COm;CH2CH3] family: R_Addition_COm""")
H298 (kcal/mol) = 9.47
S298 (cal/mol*K) = 31.71
G298 (kcal/mol) = 0.02
! Template reaction: R_Addition_COm ! Flux pairs: C3H5O(374), C2H5(42); C3H5O(374), CO(13); ! Matched reaction 2 C3H5O <=> CO + C2H5 in R_Addition_COm/training ! This reaction matched rate rule [COm;CH2CH3] ! family: R_Addition_COm C3H5O(374)=CO(13)+C2H5(42) 8.417000e+12 0.428 15.009
1199. H2(4) + C2H4(368) ⇔ H(18) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.86
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -2.75
! Template reaction: H_Abstraction ! Flux pairs: H2(4), H(18); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(4)+C2H4(368)=H(18)+C2H5(42) 2.317758e+11 0.750 21.325
1200. CO2(11) + C2H5(42) ⇔ S(375) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-14.6-7.1-3.3
Arrhenius(A=(0.116,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 22.28
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 31.28
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5(42), S(375); CO2(11), S(375); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H5(42)=S(375) 1.160004e+05 2.499 96.875
1201. CO2(11) + C2H5(42) ⇔ S(376) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-9.5-3.6-0.6
Arrhenius(A=(30.7217,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.85
S298 (cal/mol*K) = -29.78
G298 (kcal/mol) = 16.72
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H5(42), S(376); CO2(11), S(376); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H5(42)=S(376) 3.072167e+07 1.868 75.750
1202. HOCO(74) + C2H4(368) ⇔ CO2(11) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -106.09
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = -103.37
! Template reaction: Disproportionation ! Flux pairs: C2H4(368), C2H5(42); HOCO(74), CO2(11); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [Y_1centerbirad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+C2H4(368)=CO2(11)+C2H5(42) 1.638813e+11 0.562 -0.135
1203. HOCO(74) + C2H4(369) ⇔ CO2(11) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.31
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -98.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(74)+C2H4(369)=CO2(11)+C2H5(42) 4.315842e+10 0.872 -0.103
1204. CHO2(75) + C2H4(368) ⇔ CO2(11) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -119.53
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -116.55
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [Y_1centerbirad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+C2H4(368)=CO2(11)+C2H5(42) 6.925605e+10 0.677 -0.234
1205. CHO2(75) + C2H4(369) ⇔ CO2(11) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.0
Arrhenius(A=(132201,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -111.40
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(75)+C2H4(369)=CO2(11)+C2H5(42) 1.322006e+11 0.573 0.432
1206. CO2(11) + C2H5(42) ⇔ S(377) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+0.9+2.8+3.9
Arrhenius(A=(0.00486026,'m^3/(mol*s)'), n=2.5384, Ea=(83.6478,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 79.5 to 83.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.00
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = 28.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), S(377); CO2(11), S(377); ! Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 79.5 to 83.6 kJ/mol to match endothermicity of reaction. CO2(11)+C2H5(42)=S(377) 4.860255e+03 2.538 19.992
1207. CO2(11) + C2H5(42) ⇔ S(378) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 10.93
S298 (cal/mol*K) = -32.51
G298 (kcal/mol) = 20.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), S(378); CO2(11), S(378); ! Estimated using template [Cdd_Od;CsJ] for rate rule [CO2;CsJ-CsHH] ! Euclidian distance = 1.4142135623730951 ! family: R_Addition_MultipleBond CO2(11)+C2H5(42)=S(378) 8.040000e+06 1.680 12.950
1209. OH(20) + C2H5(42) ⇔ H2O(10) + C2H4(368) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.69
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -11.01
! Template reaction: H_Abstraction ! Flux pairs: OH(20), H2O(10); C2H5(42), C2H4(368); ! Estimated using template [Xrad_H;O_pri_rad] for rate rule [C_rad_H;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(20)+C2H5(42)=H2O(10)+C2H4(368) 6.000000e+13 0.000 0.000
1210. OH(20) + C2H5(42) ⇔ C2H6O(216) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] family: R_Recombination""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -36.37
G298 (kcal/mol) = -83.31
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), C2H6O(216); OH(20), C2H6O(216); ! Matched reaction 80 C2H5 + OH <=> C2H6O-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! family: R_Recombination OH(20)+C2H5(42)=C2H6O(216) 7.700000e+13 0.000 0.000
1211. CH4(2) + C2H4(368) ⇔ CH3(29) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.4+5.7+6.4
Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.00
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -3.62
! Template reaction: H_Abstraction ! Flux pairs: CH4(2), CH3(29); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [C_methane;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(2)+C2H4(368)=CH3(29)+C2H5(42) 2.006512e+11 0.833 15.521
1212. CH3(29) + C2H5(42) ⇔ C3H8(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.2
Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(20.5,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -89.21
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -77.41
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), C3H8(367); CH3(29), C3H8(367); ! Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! family: R_Recombination CH3(29)+C2H5(42)=C3H8(367) 1.230000e+15 -0.562 0.021
1213. CH3OO(89) + C2H5(42) ⇔ CH3OOH(98) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -50.61
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -48.12
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); CH3OO(89), CH3OOH(98); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3OO(89)+C2H5(42)=CH3OOH(98)+C2H4(40) 3.003453e+10 1.009 -0.600
1214. CH3OOH(98) + C2H4(368) ⇔ CH3OO(89) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -21.95
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -22.42
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH3OOH(98)+C2H4(368)=CH3OO(89)+C2H5(42) 8.700000e+12 0.000 4.750
1215. CH3OO(89) + C2H5(42) ⇔ CCOOC(379) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -71.64
S298 (cal/mol*K) = -41.18
G298 (kcal/mol) = -59.37
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), CCOOC(379); CH3OO(89), CCOOC(379); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3OO(89)+C2H5(42)=CCOOC(379) 1.367450e+13 -0.264 0.000
1216. O(19) + C2H5(42) ⇔ C2H5O(128) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -91.49
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = -82.30
! Template reaction: Birad_R_Recombination ! Flux pairs: O(19), C2H5O(128); C2H5(42), C2H5O(128); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(19)+C2H5(42)=C2H5O(128) 1.667731e+09 1.126 -1.983
1217. OH(20) + C2H4(368) ⇔ O(19) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(203.326,'m^3/(mol*s)'), n=1.437, Ea=(60.7794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -3.66
! Template reaction: H_Abstraction ! Flux pairs: OH(20), O(19); C2H4(368), C2H5(42); ! Estimated using average of templates [Xrad_H;Y_1centerbirad] + [OH_rad_H;Y_rad_birad_trirad_quadrad] for rate rule [OH_rad_H;Y_1centerbirad] ! Euclidian distance = 1.0 ! family: H_Abstraction OH(20)+C2H4(368)=O(19)+C2H5(42) 2.033255e+08 1.437 14.527
1218. CH2OH(43) + C2H4(368) ⇔ CH2O(30) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.43
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -76.68
! Template reaction: Disproportionation ! Flux pairs: C2H4(368), C2H5(42); CH2OH(43), CH2O(30); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(43)+C2H4(368)=CH2O(30)+C2H5(42) 1.045868e+13 0.000 0.000
1219. CH2OH(43) + C2H4(369) ⇔ CH2O(30) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -71.53
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(43)+C2H4(369)=CH2O(30)+C2H5(42) 1.698000e+14 0.000 0.000
1220. CH3O(37) + C2H4(368) ⇔ CH2O(30) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.9+7.9
Arrhenius(A=(4.47038e+06,'m^3/(mol*s)'), n=0.375, Ea=(-0.93094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule [Y_1centerbirad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -87.13
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -86.48
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] + [Y_1centerbirad;Cmethyl_Rrad] for rate rule ! [Y_1centerbirad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H4(368)=CH2O(30)+C2H5(42) 4.470382e+12 0.375 -0.222
1221. CH3O(37) + C2H4(369) ⇔ CH2O(30) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.086e+14,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -81.35
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -81.33
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(37)+C2H4(369)=CH2O(30)+C2H5(42) 1.086000e+14 0.000 0.000
1222. CH2O(30) + C2H5(42) ⇔ C3H7O(380) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.6+6.1
Arrhenius(A=(0.00237954,'m^3/(mol*s)'), n=2.8542, Ea=(24.9858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -9.85
S298 (cal/mol*K) = -35.36
G298 (kcal/mol) = 0.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), C3H7O(380); CH2O(30), C3H7O(380); ! Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CH2O(30)+C2H5(42)=C3H7O(380) 2.379537e+03 2.854 5.972
1223. CH2O(30) + C2H5(42) ⇔ C3H7O(381) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.4+3.9+4.2
Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Matched reaction 2759 CH2O + C2H5 <=> C3H7O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.63
S298 (cal/mol*K) = -35.76
G298 (kcal/mol) = 0.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), C3H7O(381); CH2O(30), C3H7O(381); ! Matched reaction 2759 CH2O + C2H5 <=> C3H7O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CsJ-CsHH] ! family: R_Addition_MultipleBond CH2O(30)+C2H5(42)=C3H7O(381) 7.940000e+10 0.000 6.700
1224. CH3O2(93) + C2H5(42) ⇔ CH3OOH(98) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -63.40
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -61.57
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); CH3O2(93), CH3OOH(98); ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O2(93)+C2H5(42)=CH3OOH(98)+C2H4(40) 8.670000e+12 0.000 0.000
1225. CH2O2(137) + C2H6(41) ⇔ CH3O2(93) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -15.36
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CH2O2(137), CH3O2(93); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CH2O2(137)+C2H6(41)=CH3O2(93)+C2H5(42) 1.157245e+11 0.933 12.427
1226. CH3OOH(98) + C2H4(368) ⇔ CH3O2(93) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.16
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -8.97
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OOH(98)+C2H4(368)=CH3O2(93)+C2H5(42) 2.100000e+13 0.000 5.305
1227. CH3O2(93) + C2H5(42) ⇔ S(382) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.28
S298 (cal/mol*K) = -37.26
G298 (kcal/mol) = -77.18
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), S(382); CH3O2(93), S(382); ! BM rule fitted to 2 training reactions at node ! Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] ! Euclidian distance = 0 ! family: R_Recombination CH3O2(93)+C2H5(42)=S(382) 1.810000e+13 -0.000 0.000
1228. HO2(23) + C2H5(42) ⇔ H2O2(24) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.02
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -50.35
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); HO2(23), H2O2(24); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HO2(23)+C2H5(42)=H2O2(24)+C2H4(40) 3.003453e+10 1.009 -0.600
1229. H2O2(24) + C2H4(368) ⇔ HO2(23) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.2+5.7
Arrhenius(A=(14.197,'m^3/(mol*s)'), n=1.66084, Ea=(34.0664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.54
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -20.19
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); C2H4(368), C2H5(42); ! Estimated using average of templates [O/H/NonDeO;Y_1centerbirad] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(24)+C2H4(368)=HO2(23)+C2H5(42) 1.419702e+07 1.661 8.142
1230. HO2(23) + C2H5(42) ⇔ S(149) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -70.24
S298 (cal/mol*K) = -38.72
G298 (kcal/mol) = -58.71
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), S(149); HO2(23), S(149); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination HO2(23)+C2H5(42)=S(149) 1.367450e+13 -0.264 0.000
1231. CH3O(37) + C2H5(42) ⇔ CH3OH(36) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -69.68
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -68.51
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); CH3O(37), CH3OH(36); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H5(42)=CH3OH(36)+C2H4(40) 7.230000e+13 0.000 0.000
1232. CH3OH(36) + C2H4(368) ⇔ CH3O(37) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+4.9+5.3
Arrhenius(A=(7.29932,'m^3/(mol*s)'), n=1.55, Ea=(25.6166,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -2.88
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -2.03
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH3O(37); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [O/H/NonDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH3OH(36)+C2H4(368)=CH3O(37)+C2H5(42) 7.299315e+06 1.550 6.123
1233. CH3O(37) + C2H5(42) ⇔ EME(383) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.66
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -73.70
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), EME(383); CH3O(37), EME(383); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH3O(37)+C2H5(42)=EME(383) 1.367450e+13 -0.264 0.000
1234. CH2OH(43) + C2H5(42) ⇔ CH3OH(36) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -58.70
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); CH2OH(43), CH3OH(36); ! Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Csrad] ! family: Disproportionation CH2OH(43)+C2H5(42)=CH3OH(36)+C2H4(40) 8.670000e+12 0.000 0.000
1235. CH2O(208) + C2H6(41) ⇔ CH2OH(43) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.66
S298 (cal/mol*K) = 4.20
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CH2O(208), CH2OH(43); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CH2O(208)+C2H6(41)=CH2OH(43)+C2H5(42) 1.157245e+11 0.933 12.427
1236. CH3OH(36) + C2H4(368) ⇔ CH2OH(43) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -11.83
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(36), CH2OH(43); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OH(36)+C2H4(368)=CH2OH(43)+C2H5(42) 2.100000e+13 0.000 5.305
1237. CH2OH(43) + C2H5(42) ⇔ C3H8O(384) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -86.30
S298 (cal/mol*K) = -41.06
G298 (kcal/mol) = -74.07
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), C3H8O(384); CH2OH(43), C3H8O(384); ! BM rule fitted to 2 training reactions at node ! Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(43)+C2H5(42)=C3H8O(384) 1.810000e+13 -0.000 0.000
1239. CH2O(208) + C2H4(368) ⇔ HCO(25) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.78
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = -95.98
! Template reaction: Disproportionation ! Flux pairs: C2H4(368), C2H5(42); CH2O(208), HCO(25); ! Estimated using an average for rate rule [Y_1centerbirad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation CH2O(208)+C2H4(368)=HCO(25)+C2H5(42) 3.300000e+08 1.500 -0.890
1240. CH2O(208) + C2H4(369) ⇔ HCO(25) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.00
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = -90.83
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(208)+C2H4(369)=HCO(25)+C2H5(42) 1.215337e+07 1.928 -1.140
1241. CO(225) + C2H6(41) ⇔ HCO(25) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -48.10
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -48.44
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CO(225), HCO(25); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CO(225)+C2H6(41)=HCO(25)+C2H5(42) 1.157245e+11 0.933 12.427
1242. CH2O(30) + C2H4(368) ⇔ HCO(25) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.65
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -19.66
! Template reaction: H_Abstraction ! Flux pairs: CH2O(30), HCO(25); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(30)+C2H4(368)=HCO(25)+C2H5(42) 5.012624e+10 0.285 1.380
1243. HCO(25) + C2H5(42) ⇔ C3H6O(362) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 78 C2H5 + CHO <=> C3H6O-2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -83.92
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -72.63
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), C3H6O(362); HCO(25), C3H6O(362); ! Matched reaction 78 C2H5 + CHO <=> C3H6O-2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C] ! family: R_Recombination HCO(25)+C2H5(42)=C3H6O(362) 1.810000e+13 0.000 0.000
1244. CHO3(157) + C2H5(42) ⇔ CH2O3(236) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.48
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -58.75
! Template reaction: Disproportionation ! Flux pairs: C2H5(42), C2H4(40); CHO3(157), CH2O3(236); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO3(157)+C2H5(42)=CH2O3(236)+C2H4(40) 3.003453e+10 1.009 -0.600
1245. CH2O3(248) + C2H4(368) ⇔ CHO3(157) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -87.44
S298 (cal/mol*K) = -10.33
G298 (kcal/mol) = -84.36
! Template reaction: Disproportionation ! Flux pairs: C2H4(368), C2H5(42); CH2O3(248), CHO3(157); ! Estimated using an average for rate rule [Y_1centerbirad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(248)+C2H4(368)=CHO3(157)+C2H5(42) 1.045868e+13 0.000 0.000
1246. CH2O3(248) + C2H4(369) ⇔ CHO3(157) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.67
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -79.21
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(248)+C2H4(369)=CHO3(157)+C2H5(42) 1.698000e+14 0.000 0.000
1247. CH2O3(117) + C2H4(368) ⇔ CHO3(157) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.05
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -93.99
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [Y_1centerbirad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(117)+C2H4(368)=CHO3(157)+C2H5(42) 3.620000e+12 0.000 0.000
1248. CH2O3(117) + C2H4(369) ⇔ CHO3(157) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -90.27
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -88.84
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH2O3(117)+C2H4(369)=CHO3(157)+C2H5(42) 1.714799e+12 0.200 -0.100
1249. CO3t2(112) + C2H6(41) ⇔ CHO3(157) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-2.5+1.0+2.8
Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -5.91
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CO3t2(112), CHO3(157); ! Estimated using an average for rate rule [C/H3/Cs\H3;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CO3t2(112)+C2H6(41)=CHO3(157)+C2H5(42) 1.812000e+04 2.750 41.233
1250. CH2O3(236) + C2H4(368) ⇔ CHO3(157) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -11.79
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(236)+C2H4(368)=CHO3(157)+C2H5(42) 8.700000e+12 0.000 4.750
1251. CHO3(157) + C2H5(42) ⇔ S(385) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.7+6.2
Arrhenius(A=(3.11777,'m^3/(mol*s)'), n=1.9642, Ea=(28.9125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.87
S298 (cal/mol*K) = -34.45
G298 (kcal/mol) = 8.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), S(385); CHO3(157), S(385); ! Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond CHO3(157)+C2H5(42)=S(385) 3.117773e+06 1.964 6.910
1252. CHO3(157) + C2H5(42) ⇔ S(386) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.4+3.9+4.2
Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.14
S298 (cal/mol*K) = -30.97
G298 (kcal/mol) = 3.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), S(386); CHO3(157), S(386); ! Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CHO3(157)+C2H5(42)=S(386) 7.940000e+10 0.000 6.700
1253. CHO3(157) + C2H5(42) ⇔ S(387) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.32
S298 (cal/mol*K) = -40.86
G298 (kcal/mol) = -89.14
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), S(387); CHO3(157), S(387); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CHO3(157)+C2H5(42)=S(387) 1.367450e+13 -0.264 0.000
1254. CH2(S)(35) + C2H5(42) ⇔ C3H7(388) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.9
Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -107.13
S298 (cal/mol*K) = -35.08
G298 (kcal/mol) = -96.67
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2H5(42), C3H7(388); CH2(S)(35), C3H7(388); ! Estimated using an average for rate rule [carbene;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+C2H5(42)=C3H7(388) 2.156457e+11 0.444 -1.216
1255. CH2(S)(35) + C2H5(42) ⇔ CH(27) + C2H6(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.9+3.5+4.4
Arrhenius(A=(2.48882e-05,'m^3/(mol*s)'), n=3.18844, Ea=(58.3488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/Cs\H3] for rate rule [CH2_singlet_H;C_rad/H2/Cs\H3] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.24
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -7.48
! Template reaction: H_Abstraction ! Flux pairs: C2H5(42), C2H6(41); CH2(S)(35), CH(27); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/Cs\H3] for rate rule [CH2_singlet_H;C_rad/H2/Cs\H3] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(S)(35)+C2H5(42)=CH(27)+C2H6(41) 2.488821e+01 3.188 13.946
1256. CH2(T)(28) + C2H5(42) ⇔ C3H7(388) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -98.15
S298 (cal/mol*K) = -36.52
G298 (kcal/mol) = -87.26
! Template reaction: Birad_R_Recombination ! Flux pairs: CH2(T)(28), C3H7(388); C2H5(42), C3H7(388); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination CH2(T)(28)+C2H5(42)=C3H7(388) 1.586813e+12 0.392 -0.370
1258. CH(319) + C2H6(41) ⇔ CH2(T)(28) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.0+6.1+6.6
Arrhenius(A=(2029.16,'m^3/(mol*s)'), n=1.36667, Ea=(45.5989,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H3;CH_quartet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.50
S298 (cal/mol*K) = 7.26
G298 (kcal/mol) = -1.66
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CH(319), CH2(T)(28); ! Estimated using template [C/H3/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H3;CH_quartet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CH(319)+C2H6(41)=CH2(T)(28)+C2H5(42) 2.029157e+09 1.367 10.898
1259. CH2(T)(28) + C2H5(42) ⇔ CH3(29) + C2H4(368) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(660,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad_H;Y_1centerbirad] for rate rule [C_rad_H;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.44
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -2.37
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); C2H5(42), C2H4(368); ! Estimated using template [C_rad_H;Y_1centerbirad] for rate rule [C_rad_H;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2(T)(28)+C2H5(42)=CH3(29)+C2H4(368) 6.600000e+08 1.500 -0.890
1262. CHO2(328) + C2H6(41) ⇔ CH2O2(92) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -15.36
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); CHO2(328), CH2O2(92); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction CHO2(328)+C2H6(41)=CH2O2(92)+C2H5(42) 1.157245e+11 0.933 12.427
1263. CH3O2(93) + C2H4(368) ⇔ CH2O2(92) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.87
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -19.96
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [O/H/NonDeO;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CH3O2(93)+C2H4(368)=CH2O2(92)+C2H5(42) 8.700000e+12 0.000 4.750
1264. CH3OO(89) + C2H4(368) ⇔ CH2O2(92) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.2+6.5+6.7
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.1961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -6.51
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [C/H3/O;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OO(89)+C2H4(368)=CH2O2(92)+C2H5(42) 2.100000e+13 0.000 5.305
1265. CH2O2(92) + C2H5(42) ⇔ S(389) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -74.29
S298 (cal/mol*K) = -39.99
G298 (kcal/mol) = -62.37
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), S(389); CH2O2(92), S(389); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+C2H5(42)=S(389) 1.367450e+13 -0.264 0.000
1266. CH2O2(92) + C2H5(42) ⇔ S(390) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.3
Arrhenius(A=(1.36745e+07,'m^3/(mol*s)'), n=-0.263863, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00481396807501, var=0.0768145972539, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R Total Standard Deviation in ln(k): 0.567716674236 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -90.84
S298 (cal/mol*K) = -38.19
G298 (kcal/mol) = -79.46
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), S(390); CH2O2(92), S(390); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R ! Total Standard Deviation in ln(k): 0.567716674236 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH2O2(92)+C2H5(42)=S(390) 1.367450e+13 -0.264 0.000
1268. C2H4(368) + C2H6(41) ⇔ C2H5(42) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.8
Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.96
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -8.27
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); C2H4(368), C2H5(42); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C2H4(368)+C2H6(41)=C2H5(42)+C2H5(42) 1.157245e+11 0.933 12.427
1269. C2H5(42) + C2H5(42) ⇔ C4H10(391) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.8+6.7+6.6
Arrhenius(A=(8.73e+14,'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -87.76
S298 (cal/mol*K) = -44.69
G298 (kcal/mol) = -74.44
! Template reaction: R_Recombination ! Flux pairs: C2H5(42), C4H10(391); C2H5(42), C4H10(391); ! Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] ! family: R_Recombination C2H5(42)+C2H5(42)=C4H10(391) 8.730000e+14 -0.699 -0.003
1271. X(1) + X(1) + C2H4(40) ⇔ HX(5) + C2H3X(393) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.064, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -43.74
G298 (kcal/mol) = -7.68
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4(40), C2H3X(393); C2H4(40), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4(40)=HX(5)+C2H3X(393) 6.400e-02 0.000 0.000 STICK
1272. X(1) + C2H4(40) ⇔ C2H4X(394) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.90
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), C2H4X(394); C2H4(40), C2H4X(394); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+C2H4(40)=C2H4X(394) 1.000e-01 0.000 0.000 STICK
1273. O2(3) + C2H4(40) ⇔ S(357) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8-2.8+0.4+2.1
Arrhenius(A=(444,'cm^3/(mol*s)'), n=2.9, Ea=(156.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2807 C2H4 + O2 <=> C2H4O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;O2b] family: R_Addition_MultipleBond Ea raised from 132.2 to 156.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.45
S298 (cal/mol*K) = -21.63
G298 (kcal/mol) = 42.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(3), S(357); C2H4(40), S(357); ! Matched reaction 2807 C2H4 + O2 <=> C2H4O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;O2b] ! family: R_Addition_MultipleBond ! Ea raised from 132.2 to 156.2 kJ/mol to match endothermicity of reaction. O2(3)+C2H4(40)=S(357) 4.440000e+02 2.900 37.331
1274. CH3X(7) + C2H4(40) ⇔ C3H7X(395) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;CH2=CH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.50
S298 (cal/mol*K) = -37.33
G298 (kcal/mol) = -7.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(40), C3H7X(395); CH3X(7), C3H7X(395); ! Estimated using an average for rate rule [*C;CH2=CH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(7)+C2H4(40)=C3H7X(395) 1.000e-01 0.000 17.462 STICK
1275. HX(5) + C2H4(40) ⇔ C2H5X(50) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;CH2=CH2] for rate rule [*H;CH2=CH2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.34
S298 (cal/mol*K) = -33.81
G298 (kcal/mol) = -9.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(40), C2H5X(50); HX(5), C2H5X(50); ! Estimated using template [Adsorbate1;CH2=CH2] for rate rule [*H;CH2=CH2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(5)+C2H4(40)=C2H5X(50) 1.000e-01 0.000 17.462 STICK
1276. HOX(8) + C2H4(40) ⇔ SX(396) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;CH2=CH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -21.39
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = -14.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(40), SX(396); HOX(8), SX(396); ! Estimated using an average for rate rule [Adsorbate1;CH2=CH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(8)+C2H4(40)=SX(396) 1.000e-01 0.000 17.462 STICK
1277. CO(13) + C2H4(40) ⇔ C3H4O(397) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-9.5-3.7-0.8
Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;ethene] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.47
S298 (cal/mol*K) = -34.18
G298 (kcal/mol) = 8.71
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H4(40), C3H4O(397); CO(13), C3H4O(397); ! Estimated using template [CO;R_H] for rate rule [CO;ethene] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(13)+C2H4(40)=C3H4O(397) 2.367939e+05 2.368 72.970
1278. HCO(25) + C2H3(39) ⇔ CO(13) + C2H4(40) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training This reaction matched rate rule [Cd_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -95.09
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.55
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3(39), C2H4(40); HCO(25), CO(13); ! Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;HCO] ! family: CO_Disproportionation HCO(25)+C2H3(39)=CO(13)+C2H4(40) 9.033000e+13 0.000 0.000
1279. H2O(10) + C2H4(40) ⇔ C2H6O(216) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-6.0-1.6+0.7
Arrhenius(A=(588,'cm^3/(mol*s)'), n=2.94, Ea=(222.17,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -30.64
G298 (kcal/mol) = -1.76
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(10), C2H6O(216); C2H4(40), C2H6O(216); ! Matched reaction 7 H2O + C2H4 <=> C2H6O in 1,3_Insertion_ROR/training ! This reaction matched rate rule [Cd/unsub_Cd/unsub;H_OH] ! family: 1,3_Insertion_ROR H2O(10)+C2H4(40)=C2H6O(216) 5.880000e+02 2.940 53.100
1280. CO2(11) + C2H4(40) ⇔ S(398) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-9.3-3.5-0.5
Arrhenius(A=(40.9622,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 15.27
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 24.44
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(40), S(398); CO2(11), S(398); ! Estimated using template [CO2;R_H] for rate rule [CO2_Od;Cd_pri] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H4(40)=S(398) 4.096223e+07 1.868 75.750
1281. CO2(11) + C2H4(40) ⇔ S(399) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-9.3-3.5-0.5
Arrhenius(A=(40.9622,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 25.03
S298 (cal/mol*K) = -23.05
G298 (kcal/mol) = 31.89
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(40), S(399); CO2(11), S(399); ! Estimated using template [CO2_Cdd;R_H] for rate rule [CO2_Cdd;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H4(40)=S(399) 4.096223e+07 1.868 75.750
1282. S(400) ⇔ CO2(11) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -78.19
S298 (cal/mol*K) = 23.39
G298 (kcal/mol) = -85.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(400), C2H4(40); S(400), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(400)=CO2(11)+C2H4(40) 5.000000e+12 0.000 0.000
1283. S(401) ⇔ CO2(11) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.26
S298 (cal/mol*K) = 22.79
G298 (kcal/mol) = -93.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(401), C2H4(40); S(401), CO2(11); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(401)=CO2(11)+C2H4(40) 5.000000e+12 0.000 0.000
1284. HOCO(74) + C2H3(39) ⇔ CO2(11) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -108.88
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -105.09
! Template reaction: Disproportionation ! Flux pairs: C2H3(39), C2H4(40); HOCO(74), CO2(11); ! Estimated using template [Cd_pri_rad;O_Rrad] for rate rule [Cd_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(74)+C2H3(39)=CO2(11)+C2H4(40) 3.010000e+13 0.000 0.000
1285. CHO2(75) + C2H3(39) ⇔ CO2(11) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.45964e+06,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -122.32
S298 (cal/mol*K) = -13.61
G298 (kcal/mol) = -118.26
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;XH_s_Rrad] for rate rule [Cd_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(75)+C2H3(39)=CO2(11)+C2H4(40) 6.459636e+12 -0.140 1.200
1286. OH(20) + C2H4(40) ⇔ C2H5O(325) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2751 OH + C2H4 <=> C2H5O in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;OJ_pri] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -27.08
S298 (cal/mol*K) = -26.87
G298 (kcal/mol) = -19.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(20), C2H5O(325); C2H4(40), C2H5O(325); ! Matched reaction 2751 OH + C2H4 <=> C2H5O in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;OJ_pri] ! family: R_Addition_MultipleBond OH(20)+C2H4(40)=C2H5O(325) 5.420000e+12 0.000 0.000
1287. CH3(29) + C2H4(40) ⇔ C3H7(388) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.5+6.0
Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.15
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -14.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(29), C3H7(388); C2H4(40), C3H7(388); ! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] ! family: R_Addition_MultipleBond CH3(29)+C2H4(40)=C3H7(388) 4.180000e+04 2.410 5.630
1288. CH3OOH(98) + C2H3(39) ⇔ CH3OO(89) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -24.14
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3OO(89); C2H3(39), C2H4(40); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH3OOH(98)+C2H3(39)=CH3OO(89)+C2H4(40) 1.000000e+00 3.520 -7.480
1289. CH3OO(89) + C2H4(40) ⇔ S(402) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.89
S298 (cal/mol*K) = -29.97
G298 (kcal/mol) = 5.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3OO(89), S(402); C2H4(40), S(402); ! From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3OO(89)+C2H4(40)=S(402) 7.120000e+01 3.220 11.100
1290. O(19) + C2H4(40) ⇔ OH(20) + C2H3(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Matched reaction 343 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] family: H_Abstraction""")
H298 (kcal/mol) = 8.06
S298 (cal/mol*K) = 9.00
G298 (kcal/mol) = 5.37
! Template reaction: H_Abstraction ! Flux pairs: O(19), OH(20); C2H4(40), C2H3(39); ! Matched reaction 343 C2H4 + O_rad <=> HO + C2H3 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_atom_triplet] ! family: H_Abstraction O(19)+C2H4(40)=OH(20)+C2H3(39) 1.512000e+07 1.910 27.820
1291. O(19) + C2H4(40) ⇔ C2H4O(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.0+7.1
Arrhenius(A=(8.84e+07,'cm^3/(mol*s)'), n=1.55, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2801 C2H4 + O <=> C2H4O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;O_atom_triplet] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.84
S298 (cal/mol*K) = -20.88
G298 (kcal/mol) = -17.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(19), C2H4O(323); C2H4(40), C2H4O(323); ! Matched reaction 2801 C2H4 + O <=> C2H4O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;O_atom_triplet] ! family: R_Addition_MultipleBond O(19)+C2H4(40)=C2H4O(323) 8.840000e+07 1.550 -0.700
1292. C3H6O(403) ⇔ CH2O(30) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.50
S298 (cal/mol*K) = 23.93
G298 (kcal/mol) = -62.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H6O(403), C2H4(40); C3H6O(403), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H6O(403)=CH2O(30)+C2H4(40) 5.000000e+12 0.000 0.000
1293. C3H6O(404) ⇔ CH2O(30) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -57.48
S298 (cal/mol*K) = 26.56
G298 (kcal/mol) = -65.40
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H6O(404), C2H4(40); C3H6O(404), CH2O(30); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H6O(404)=CH2O(30)+C2H4(40) 5.000000e+12 0.000 0.000
1294. CH2O(30) + C2H4(40) ⇔ C3H6O(405) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-6.2-2.0+0.2
Arrhenius(A=(4.66e+06,'cm^3/(mol*s)','*|/',5), n=1.65, Ea=(226.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1 CH2O + C2H4 <=> C3H6O in 2+2_cycloaddition_Cd/training This reaction matched rate rule [db_2H_2H;mb_CO_2H] family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -4.95
S298 (cal/mol*K) = -38.95
G298 (kcal/mol) = 6.65
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CH2O(30), C3H6O(405); C2H4(40), C3H6O(405); ! Matched reaction 1 CH2O + C2H4 <=> C3H6O in 2+2_cycloaddition_Cd/training ! This reaction matched rate rule [db_2H_2H;mb_CO_2H] ! family: 2+2_cycloaddition_Cd CH2O(30)+C2H4(40)=C3H6O(405) 4.660000e+06 1.650 54.150
1295. CH2OH(43) + C2H3(39) ⇔ CH2O(30) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -81.22
S298 (cal/mol*K) = -9.48
G298 (kcal/mol) = -78.39
! Template reaction: Disproportionation ! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;O_Csrad] ! family: Disproportionation CH2OH(43)+C2H3(39)=CH2O(30)+C2H4(40) 3.010000e+13 0.000 0.000
1296. CH3O(37) + C2H3(39) ⇔ CH2O(30) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -89.92
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -88.20
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H3(39)=CH2O(30)+C2H4(40) 4.560000e+14 -0.700 0.000
1297. CH2O2(137) + C2H5(42) ⇔ CH3O2(93) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.02
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -77.62
! Template reaction: Disproportionation ! Flux pairs: CH2O2(137), CH3O2(93); C2H5(42), C2H4(40); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O2(137)+C2H5(42)=CH3O2(93)+C2H4(40) 9.030000e+13 0.000 0.000
1298. CH3OOH(98) + C2H3(39) ⇔ CH3O2(93) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.3+5.2+5.8
Arrhenius(A=(2.801e-09,'m^3/(mol*s)'), n=4.41, Ea=(6.83387,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.95
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -10.69
! Template reaction: H_Abstraction ! Flux pairs: CH3OOH(98), CH3O2(93); C2H3(39), C2H4(40); ! Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OOH(98)+C2H3(39)=CH3O2(93)+C2H4(40) 2.801004e-03 4.410 1.633
1299. CH3O2(93) + C2H4(40) ⇔ S(406) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.2+3.7+3.9
Arrhenius(A=(4.82e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 2750 used for Cds-HH_Cds-HH;CsJ-OsHH Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-OsHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.58
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = -13.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O2(93), S(406); C2H4(40), S(406); ! From training reaction 2750 used for Cds-HH_Cds-HH;CsJ-OsHH ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-OsHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH3O2(93)+C2H4(40)=S(406) 4.820000e+10 0.000 6.960
1300. S(314) ⇔ HO2(23) + C2H4(40) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(124.683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.15
S298 (cal/mol*K) = 32.86
G298 (kcal/mol) = 10.36
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(314), HO2(23); S(314), C2H4(40); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(314)=HO2(23)+C2H4(40) 4.680000e+07 1.690 29.800
1301. H2O2(24) + C2H3(39) ⇔ HO2(23) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 435 H2O2 + C2H3 <=> C2H4 + HO2_r3 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] family: H_Abstraction""")
H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -21.91
! Template reaction: H_Abstraction ! Flux pairs: H2O2(24), HO2(23); C2H3(39), C2H4(40); ! Matched reaction 435 H2O2 + C2H3 <=> C2H4 + HO2_r3 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] ! family: H_Abstraction H2O2(24)+C2H3(39)=HO2(23)+C2H4(40) 2.000000e+00 3.520 -7.480
1302. HO2(23) + C2H4(40) ⇔ S(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""Matched reaction 2769 HO2 + C2H4 <=> C2H5O2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;OJ-O2s] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = -27.98
G298 (kcal/mol) = 5.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(23), S(324); C2H4(40), S(324); ! Matched reaction 2769 HO2 + C2H4 <=> C2H5O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;OJ-O2s] ! family: R_Addition_MultipleBond HO2(23)+C2H4(40)=S(324) 7.120000e+01 3.220 11.100
1303. HO2X(53) + C2H4(40) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;CH2=CH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.40
S298 (cal/mol*K) = -23.99
G298 (kcal/mol) = -3.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(40), SX(407); HO2X(53), SX(407); ! Estimated using an average for rate rule [Adsorbate1;CH2=CH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HO2X(53)+C2H4(40)=SX(407) 1.000e-01 0.000 17.462 STICK
1304. CH2O(138) + C2H5(42) ⇔ CH3O(37) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -56.74
! Template reaction: Disproportionation ! Flux pairs: CH2O(138), CH3O(37); C2H5(42), C2H4(40); ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(138)+C2H5(42)=CH3O(37)+C2H4(40) 6.570000e+14 -0.680 0.000
1305. CH3O(37) + C2H4(40) ⇔ C3H7O(408) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.6+3.5+3.9
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2747 C2H4 + CH3O <=> C3H7O in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;OJ-Cs] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -29.21
G298 (kcal/mol) = -9.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3O(37), C3H7O(408); C2H4(40), C3H7O(408); ! Matched reaction 2747 C2H4 + CH3O <=> C3H7O in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;OJ-Cs] ! family: R_Addition_MultipleBond CH3O(37)+C2H4(40)=C3H7O(408) 2.000000e+11 0.000 12.500
1306. CHO2X(60) + C2H4(40) ⇔ SX(409) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;CH2=CH2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -14.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(40), SX(409); CHO2X(60), SX(409); ! Estimated using an average for rate rule [*C;CH2=CH2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHO2X(60)+C2H4(40)=SX(409) 1.000e-01 0.000 17.462 STICK
1307. CH2O(208) + C2H5(42) ⇔ CH2OH(43) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.26
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -70.17
! Template reaction: Disproportionation ! Flux pairs: CH2O(208), CH2OH(43); C2H5(42), C2H4(40); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(208)+C2H5(42)=CH2OH(43)+C2H4(40) 9.030000e+13 0.000 0.000
1308. CH2O(138) + C2H5(42) ⇔ CH2OH(43) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -68.77
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = -66.54
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH2O(138)+C2H5(42)=CH2OH(43)+C2H4(40) 6.570000e+14 -0.680 0.000
1309. CH2OH(43) + C2H4(40) ⇔ C3H7O(410) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.2+3.7+3.9
Arrhenius(A=(4.82e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 2750 CH3O-2 + C2H4 <=> C3H7O-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-OsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -31.03
G298 (kcal/mol) = -10.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2OH(43), C3H7O(410); C2H4(40), C3H7O(410); ! Matched reaction 2750 CH3O-2 + C2H4 <=> C3H7O-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-OsHH] ! family: R_Addition_MultipleBond CH2OH(43)+C2H4(40)=C3H7O(410) 4.820000e+10 0.000 6.960
1310. CO(225) + C2H5(42) ⇔ HCO(25) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -113.70
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -110.70
! Template reaction: Disproportionation ! Flux pairs: CO(225), C2H4(40); C2H5(42), HCO(25); ! Estimated using template [Y_1centerbirad;Cmethyl_Csrad] for rate rule [CO_birad_triplet;Cmethyl_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(225)+C2H5(42)=HCO(25)+C2H4(40) 9.030000e+13 0.000 0.000
1311. CH2O(208) + C2H3(39) ⇔ HCO(25) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.6+6.7
Arrhenius(A=(6265.24,'m^3/(mol*s)'), n=0.894053, Ea=(0.125479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -97.70
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [Cd_pri_rad;XH_Rrad_birad] for rate rule [Cd_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(208)+C2H3(39)=HCO(25)+C2H4(40) 6.265235e+09 0.894 0.030
1312. HCO(25) + C2H4(40) ⇔ C3H5O(373) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(0.00304143,'m^3/(mol*s)'), n=2.49535, Ea=(21.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.67
S298 (cal/mol*K) = -29.13
G298 (kcal/mol) = -6.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(25), C3H5O(373); C2H4(40), C3H5O(373); ! Estimated using template [Cds-HH_Cds-HH;CJ] for rate rule [Cds-HH_Cds-HH;CO_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond HCO(25)+C2H4(40)=C3H5O(373) 3.041430e+03 2.495 5.132
1313. S(411) ⇔ CHO3(157) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.45
S298 (cal/mol*K) = 20.70
G298 (kcal/mol) = -65.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(411), C2H4(40); S(411), CHO3(157); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(411)=CHO3(157)+C2H4(40) 5.000000e+12 0.000 0.000
1314. S(412) ⇔ CHO3(157) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -65.39
S298 (cal/mol*K) = 25.33
G298 (kcal/mol) = -72.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(412), C2H4(40); S(412), CHO3(157); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(412)=CHO3(157)+C2H4(40) 5.000000e+12 0.000 0.000
1315. CHO3(157) + C2H4(40) ⇔ S(413) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -0.30
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = 10.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: CHO3(157), S(413); C2H4(40), S(413); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_CO_HNd] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: 2+2_cycloaddition_Cd CHO3(157)+C2H4(40)=S(413) 1.384000e+11 0.000 43.720
1316. CO3t2(112) + C2H5(42) ⇔ CHO3(157) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -68.17
! Template reaction: Disproportionation ! Flux pairs: CO3t2(112), C2H4(40); C2H5(42), CHO3(157); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO3t2(112)+C2H5(42)=CHO3(157)+C2H4(40) 5.430000e+14 0.000 0.000
1317. CH2O3(248) + C2H3(39) ⇔ CHO3(157) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 63 used for Cd_pri_rad;O_Csrad Exact match found for rate rule [Cd_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.24
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = -86.08
! Template reaction: Disproportionation ! From training reaction 63 used for Cd_pri_rad;O_Csrad ! Exact match found for rate rule [Cd_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2O3(248)+C2H3(39)=CHO3(157)+C2H4(40) 3.010000e+13 0.000 0.000
1318. CH2O3(117) + C2H3(39) ⇔ CHO3(157) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.84
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -95.70
! Template reaction: Disproportionation ! Estimated using template [Cd_pri_rad;C/H2/Nd_Rrad] for rate rule [Cd_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O3(117)+C2H3(39)=CHO3(157)+C2H4(40) 2.420000e+12 0.000 0.000
1319. CH2O3(236) + C2H3(39) ⇔ CHO3(157) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.87
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -13.51
! Template reaction: H_Abstraction ! Flux pairs: CH2O3(236), CHO3(157); C2H3(39), C2H4(40); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH2O3(236)+C2H3(39)=CHO3(157)+C2H4(40) 1.000000e+00 3.520 -7.480
1320. CHO3(157) + C2H4(40) ⇔ S(414) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = -24.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CHO3(157), S(414); C2H4(40), S(414); ! From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CHO3(157)+C2H4(40)=S(414) 7.120000e+01 3.220 11.100
1321. CH2(S)(35) + C2H4(40) ⇔ cC3H6(415) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.5+5.7
Arrhenius(A=(1.98e+12,'cm^3/(mol*s)','*|/',3.2), n=0, Ea=(22.1334,'kJ/mol'), T0=(1,'K'), Tmin=(296,'K'), Tmax=(728,'K'), comment="""Matched reaction 1 CH2 + C2H4 <=> C3H6 in 1+2_Cycloaddition/training This reaction matched rate rule [carbene;mb_db_unsub] family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -101.79
S298 (cal/mol*K) = -40.86
G298 (kcal/mol) = -89.61
! Template reaction: 1+2_Cycloaddition ! Flux pairs: CH2(S)(35), cC3H6(415); C2H4(40), cC3H6(415); ! Matched reaction 1 CH2 + C2H4 <=> C3H6 in 1+2_Cycloaddition/training ! This reaction matched rate rule [carbene;mb_db_unsub] ! family: 1+2_Cycloaddition CH2(S)(35)+C2H4(40)=cC3H6(415) 1.980000e+12 0.000 5.290
1322. CH2(S)(35) + C2H4(40) ⇔ C3H6(416) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.9
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training This reaction matched rate rule [carbene;ethene] family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -33.90
G298 (kcal/mol) = -100.10
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2H4(40), C3H6(416); CH2(S)(35), C3H6(416); ! Matched reaction 1 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training ! This reaction matched rate rule [carbene;ethene] ! family: 1,2_Insertion_carbene CH2(S)(35)+C2H4(40)=C3H6(416) 5.300000e+12 0.007 -1.054
1323. CH(27) + C2H5(42) ⇔ CH2(S)(35) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.4+6.0+6.2
Arrhenius(A=(3.90321e+07,'m^3/(mol*s)'), n=-0.17, Ea=(31.3748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_doublet;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -56.36
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -54.78
! Template reaction: Disproportionation ! Flux pairs: CH(27), CH2(S)(35); C2H5(42), C2H4(40); ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_doublet;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(27)+C2H5(42)=CH2(S)(35)+C2H4(40) 3.903211e+13 -0.170 7.499
1324. CH(319) + C2H5(42) ⇔ CH2(T)(28) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.4+6.0+6.2
Arrhenius(A=(3.90321e+07,'m^3/(mol*s)'), n=-0.17, Ea=(31.3748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.10
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = -63.93
! Template reaction: Disproportionation ! Flux pairs: CH(319), CH2(T)(28); C2H5(42), C2H4(40); ! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_quartet;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH(319)+C2H5(42)=CH2(T)(28)+C2H4(40) 3.903211e+13 -0.170 7.499
1325. CH2(T)(28) + C2H4(40) ⇔ CH3(29) + C2H3(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = 3.37
G298 (kcal/mol) = -0.65
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(28), CH3(29); C2H4(40), C2H3(39); ! Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH2(T)(28)+C2H4(40)=CH3(29)+C2H3(39) 1.512000e+07 1.910 27.820
1326. CH2(T)(28) + C2H4(40) ⇔ C3H6(417) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+7.0+7.1
Arrhenius(A=(8.84e+07,'cm^3/(mol*s)'), n=1.55, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;Y_1centerbirad] for rate rule [Cds-HH_Cds-HH;CH2_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.04
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = -25.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2(T)(28), C3H6(417); C2H4(40), C3H6(417); ! Estimated using template [Cds-HH_Cds-HH;Y_1centerbirad] for rate rule [Cds-HH_Cds-HH;CH2_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2(T)(28)+C2H4(40)=C3H6(417) 8.840000e+07 1.550 -0.700
1327. CHO2(328) + C2H5(42) ⇔ CH2O2(92) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -80.02
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -77.62
! Template reaction: Disproportionation ! Flux pairs: CHO2(328), CH2O2(92); C2H5(42), C2H4(40); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CHO2(328)+C2H5(42)=CH2O2(92)+C2H4(40) 9.030000e+13 0.000 0.000
1328. CH3O2(93) + C2H3(39) ⇔ CH2O2(92) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -22.66
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -21.68
! Template reaction: H_Abstraction ! Flux pairs: CH3O2(93), CH2O2(92); C2H3(39), C2H4(40); ! Estimated using an average for rate rule [O/H/NonDeO;Cd_Cd\H2_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction CH3O2(93)+C2H3(39)=CH2O2(92)+C2H4(40) 1.000000e+00 3.520 -7.480
1329. CH3OO(89) + C2H3(39) ⇔ CH2O2(92) + C2H4(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.3+5.2+5.8
Arrhenius(A=(2.801e-09,'m^3/(mol*s)'), n=4.41, Ea=(6.83387,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.88
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -8.23
! Template reaction: H_Abstraction ! Flux pairs: CH3OO(89), CH2O2(92); C2H3(39), C2H4(40); ! Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction CH3OO(89)+C2H3(39)=CH2O2(92)+C2H4(40) 2.801004e-03 4.410 1.633
1330. CH2O2(92) + C2H4(40) ⇔ S(418) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.2+3.7+3.9
Arrhenius(A=(4.82e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 2750 used for Cds-HH_Cds-HH;CsJ-OsHH Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-OsHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.70
S298 (cal/mol*K) = -26.99
G298 (kcal/mol) = -14.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(418); C2H4(40), S(418); ! From training reaction 2750 used for Cds-HH_Cds-HH;CsJ-OsHH ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-OsHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2O2(92)+C2H4(40)=S(418) 4.820000e+10 0.000 6.960
1331. CH2O2(92) + C2H4(40) ⇔ S(419) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(71.2,'cm^3/(mol*s)'), n=3.22, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1100,'K'), comment="""From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = -28.78
G298 (kcal/mol) = 2.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O2(92), S(419); C2H4(40), S(419); ! From training reaction 2769 used for Cds-HH_Cds-HH;OJ-O2s ! Exact match found for rate rule [Cds-HH_Cds-HH;OJ-O2s] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CH2O2(92)+C2H4(40)=S(419) 7.120000e+01 3.220 11.100
1332. C2H4(368) + C2H5(42) ⇔ C2H4(40) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -70.54
! Template reaction: Disproportionation ! Flux pairs: C2H4(368), C2H5(42); C2H5(42), C2H4(40); ! Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H4(368)+C2H5(42)=C2H4(40)+C2H5(42) 9.030000e+13 0.000 0.000
1333. C2H4(369) + C2H5(42) ⇔ C2H4(40) + C2H5(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad Exact match found for rate rule [Y_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -66.78
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -65.39
! Template reaction: Disproportionation ! From training reaction 5 used for Y_rad;Cmethyl_Csrad ! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H4(369)+C2H5(42)=C2H4(40)+C2H5(42) 1.314000e+15 -0.680 0.000
1334. C2H3(39) + C2H6(41) ⇔ C2H4(40) + C2H5(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+5.0+5.7
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] family: H_Abstraction""")
H298 (kcal/mol) = -9.75
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = -9.99
! Template reaction: H_Abstraction ! Flux pairs: C2H6(41), C2H5(42); C2H3(39), C2H4(40); ! Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] ! family: H_Abstraction C2H3(39)+C2H6(41)=C2H4(40)+C2H5(42) 1.080000e-03 4.550 3.500
1335. C2H4(40) + C2H5(42) ⇔ C4H9(420) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.5+5.0
Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.81
S298 (cal/mol*K) = -32.98
G298 (kcal/mol) = -11.98
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(42), C4H9(420); C2H4(40), C4H9(420); ! Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H4(40)+C2H5(42)=C4H9(420) 4.240000e+03 2.410 5.060
1336. C4H8(421) ⇔ C2H4(40) + C2H4(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -43.42
S298 (cal/mol*K) = 24.13
G298 (kcal/mol) = -50.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(421), C2H4(40); C4H8(421), C2H4(40); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C4H8(421)=C2H4(40)+C2H4(40) 5.000000e+12 0.000 0.000
1337. C2H4(40) + C2H4(40) ⇔ C4H8(422) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3-4.7-1.5+0.1
Arrhenius(A=(6.92e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] Euclidian distance = 3.605551275463989 family: 2+2_cycloaddition_Cd""")
H298 (kcal/mol) = -18.06
S298 (cal/mol*K) = -41.31
G298 (kcal/mol) = -5.75
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(40), C4H8(422); C2H4(40), C4H8(422); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] ! Euclidian distance = 3.605551275463989 ! family: 2+2_cycloaddition_Cd C2H4(40)+C2H4(40)=C4H8(422) 6.920000e+10 0.000 43.720
1338. C2H3(39) + C2H5(42) ⇔ C2H4(40) + C2H4(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.35
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -72.25
! Template reaction: Disproportionation ! Flux pairs: C2H3(39), C2H4(40); C2H5(42), C2H4(40); ! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] ! family: Disproportionation C2H3(39)+C2H5(42)=C2H4(40)+C2H4(40) 4.560000e+14 -0.700 0.000
1339. CH(27) + CH3(29) ⇔ C2H4(392) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.2+7.3
Arrhenius(A=(199626,'m^3/(mol*s)'), n=0.610916, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0324341459036, var=0.917134149564, Tref=1000.0, N=50, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing Total Standard Deviation in ln(k): 2.00136989945 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.14
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -89.02
! Template reaction: R_Recombination ! Flux pairs: CH(27), C2H4(392); CH3(29), C2H4(392); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing ! Total Standard Deviation in ln(k): 2.00136989945 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing] ! Euclidian distance = 0 ! family: R_Recombination CH(27)+CH3(29)=C2H4(392) 1.996260e+11 0.611 0.000
1342. X(1) + X(1) + C2H4(392) ⇔ HX(5) + C2H3X(423) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.01
S298 (cal/mol*K) = -28.29
G298 (kcal/mol) = 1.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4(392), C2H3X(423); C2H4(392), HX(5); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4(392)=HX(5)+C2H3X(423) 4.800e-02 0.000 0.000 STICK
1344. X(1) + C2H4(392) ⇔ C2H4X(424) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -0.34
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), C2H4X(424); C2H4(392), C2H4X(424); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+C2H4(392)=C2H4X(424) 1.000e-01 0.000 0.000 STICK
1345. CO(13) + C2H4(392) ⇔ C3H4O(425) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO;C_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.23
S298 (cal/mol*K) = -63.06
G298 (kcal/mol) = 20.02
! Template reaction: 1,2_Insertion_CO ! Flux pairs: C2H4(392), C3H4O(425); CO(13), C3H4O(425); ! Estimated using an average for rate rule [CO;C_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(13)+C2H4(392)=C3H4O(425) 2.742000e+05 2.530 85.500
1346. CO2(11) + C2H4(392) ⇔ S(426) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.2+7.2
Arrhenius(A=(2.86975e+08,'m^3/(mol*s)'), n=-0.375354, Ea=(1.48327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -47.33
S298 (cal/mol*K) = -67.82
G298 (kcal/mol) = -27.12
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C2H4(392), S(426); CO2(11), S(426); ! Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CO2(11)+C2H4(392)=S(426) 2.869751e+14 -0.375 0.355
1347. CO2(11) + C2H4(392) ⇔ S(427) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 20.01
S298 (cal/mol*K) = -61.55
G298 (kcal/mol) = 38.35
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(392), S(427); CO2(11), S(427); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H4(392)=S(427) 6.540000e+04 2.560 76.600
1348. CO2(11) + C2H4(392) ⇔ S(428) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;C_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = -61.34
G298 (kcal/mol) = 24.07
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: C2H4(392), S(428); CO2(11), S(428); ! Estimated using an average for rate rule [CO2_Cdd;C_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(11)+C2H4(392)=S(428) 6.540000e+04 2.560 76.600
1349. CH2O(30) + C2H4(392) ⇔ C3H6O(429) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+6.9+6.9
Arrhenius(A=(1.43488e+08,'m^3/(mol*s)'), n=-0.375354, Ea=(1.48327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl_2H] Euclidian distance = 2.23606797749979 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -73.43
G298 (kcal/mol) = -62.40
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C2H4(392), C3H6O(429); CH2O(30), C3H6O(429); ! Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl_2H] ! Euclidian distance = 2.23606797749979 ! family: 1+2_Cycloaddition CH2O(30)+C2H4(392)=C3H6O(429) 1.434875e+14 -0.375 0.355
1350. CHO3(157) + C2H4(392) ⇔ S(430) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+6.9+6.9
Arrhenius(A=(1.43488e+08,'m^3/(mol*s)'), n=-0.375354, Ea=(1.48327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl_HNd] Euclidian distance = 2.23606797749979 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -77.70
S298 (cal/mol*K) = -75.21
G298 (kcal/mol) = -55.28
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C2H4(392), S(430); CHO3(157), S(430); ! Estimated using template [elec_def;multiplebond] for rate rule [me_carbene;mb_carbonyl_HNd] ! Euclidian distance = 2.23606797749979 ! family: 1+2_Cycloaddition CHO3(157)+C2H4(392)=S(430) 1.434875e+14 -0.375 0.355
1351. CH2(S)(35) + C2H4(392) ⇔ C3H6(431) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;C_pri] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -108.33
S298 (cal/mol*K) = -67.60
G298 (kcal/mol) = -88.19
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2H4(392), C3H6(431); CH2(S)(35), C3H6(431); ! Estimated using an average for rate rule [carbene;C_pri] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+C2H4(392)=C3H6(431) 1.310214e+12 0.189 -0.354
1352. C2H4(40) + C2H4(392) ⇔ C4H8(432) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.5+5.7+5.8
Arrhenius(A=(1.17729e+06,'m^3/(mol*s)'), n=0, Ea=(11.0667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [elec_def;mb_db_unsub] for rate rule [me_carbene;mb_db_unsub] Euclidian distance = 1.0 family: 1+2_Cycloaddition""")
H298 (kcal/mol) = -95.03
S298 (cal/mol*K) = -75.05
G298 (kcal/mol) = -72.66
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C2H4(392), C4H8(432); C2H4(40), C4H8(432); ! Estimated using template [elec_def;mb_db_unsub] for rate rule [me_carbene;mb_db_unsub] ! Euclidian distance = 1.0 ! family: 1+2_Cycloaddition C2H4(40)+C2H4(392)=C4H8(432) 1.177285e+12 0.000 2.645